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ASINEX-ZINC04839178

 MMsINC code: MMs00376981
Type: Neutral
Formula: C14H9ClN4O3
SMILES:   Clc1cc([N+](=O)[O-])ccc1N=Nc1[nH]c2c(cccc2)c1O
InChI:   InChI=1/C14H9ClN4O3/c15-10-7-8(19(21)22)5-6-12(10)17-18-14-13(20)9-3-1-2-4-11(9)16-14/h1-7,16,20H/b18-17+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.3796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.704 g/mol  logS: -5.04141  SlogP: 4.8505  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00116511  Sterimol/B1: 2.12602  Sterimol/B2: 2.19822  Sterimol/B3: 4.16954
  Sterimol/B4: 5.36631  Sterimol/L: 17.3546 
 
 Surface and Volume Properties
  Accessible surface: 525.595  Positive charged surface: 203.997  Negative charged surface: 315.755  Volume: 261.5
  Hydrophobic surface: 383.417  Hydrophilic surface: 142.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.