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NCID-ZINC05925052

 MMsINC code: MMs02511990
Type: Neutral
Formula: C25H23ClN4O8
SMILES:   ClCC1c2c3c([nH]c(c3)C(OC)=O)c([N+](=O)[O-])cc2N(C1)C(=O)c1[n
H]c2c(cc(OC)c(OC)c2OC)c1
InChI:   InChI=1/C25H23ClN4O8/c1-35-18-6-11-5-14(27-20(11)23(37-3)22(18)36-2)24(31)29-10-12(9-26)19-13-7-15(25(32)38-4)28-21(13)17(30(33)34)8-16(19)29/h5-8,12,27-28H,9-10H2,1-4H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 542.932 g/mol  logS: -6.28133  SlogP: 4.3526  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0168587  Sterimol/B1: 3.1891  Sterimol/B2: 3.50876  Sterimol/B3: 4.23051
  Sterimol/B4: 7.92199  Sterimol/L: 22.9275 
 
 Surface and Volume Properties
  Accessible surface: 794.495  Positive charged surface: 501.498  Negative charged surface: 282.444  Volume: 460.625
  Hydrophobic surface: 542.517  Hydrophilic surface: 251.978
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.