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NCID-ZINC04366081

 MMsINC code: MMs02384186
Type: Neutral
Formula: C19H24N4O6
SMILES:   OC(C(O)CNc1cc(C)c(cc1N=Nc1ccc([N+](=O)[O-])cc1)C)C(O)CO
InChI:   InChI=1/C19H24N4O6/c1-11-7-15(20-9-17(25)19(27)18(26)10-24)16(8-12(11)2)22-21-13-3-5-14(6-4-13)23(28)29/h3-8,17-20,24-27H,9-10H2,1-2H3/b22-21+/t17-,18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.423 g/mol  logS: -4.00205  SlogP: 2.11394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0270508  Sterimol/B1: 2.17476  Sterimol/B2: 3.19035  Sterimol/B3: 3.3607
  Sterimol/B4: 13.2035  Sterimol/L: 18.1167 
 
 Surface and Volume Properties
  Accessible surface: 696.234  Positive charged surface: 393.724  Negative charged surface: 302.51  Volume: 370.125
  Hydrophobic surface: 452.135  Hydrophilic surface: 244.099
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.