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CHEMBRIDGE-ZINC00211857

 MMsINC code: MMs00596102
Type: Neutral
Formula: C15H10ClN3O3
SMILES:   Clc1ccccc1-n1nc(cc1O)-c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C15H10ClN3O3/c16-12-3-1-2-4-14(12)18-15(20)9-13(17-18)10-5-7-11(8-6-10)19(21)22/h1-9,20H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.716 g/mol  logS: -5.4078  SlogP: 3.8065  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00133316  Sterimol/B1: 2.12855  Sterimol/B2: 2.18208  Sterimol/B3: 4.37156
  Sterimol/B4: 4.77719  Sterimol/L: 16.7463 
 
 Surface and Volume Properties
  Accessible surface: 507.459  Positive charged surface: 192.505  Negative charged surface: 314.954  Volume: 266.375
  Hydrophobic surface: 371.46  Hydrophilic surface: 135.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.