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PUBCHEM-ZINC00679455

 MMsINC code: MMs02726165
Type: Neutral
Formula: C23H19ClN6O4
SMILES:   Clc1cc2nc(oc2cc1)-c1cccc(NC(=O)Cn2c3N(C)C(=O)N(C)C(=O)c3nc2)
c1C
InChI:   InChI=1/C23H19ClN6O4/c1-12-14(20-27-16-9-13(24)7-8-17(16)34-20)5-4-6-15(12)26-18(31)10-30-11-25-19-21(30)28(2)23(33)29(3)22(19)32/h4-9,11H,10H2,1-3H3,(H,26,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.896 g/mol  logS: -6.89519  SlogP: 4.20002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0732765  Sterimol/B1: 2.43866  Sterimol/B2: 4.43865  Sterimol/B3: 5.7698
  Sterimol/B4: 6.64871  Sterimol/L: 21.1448 
 
 Surface and Volume Properties
  Accessible surface: 725.776  Positive charged surface: 427.782  Negative charged surface: 297.994  Volume: 412.5
  Hydrophobic surface: 573.082  Hydrophilic surface: 152.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.