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CHEMBRIDGE-ZINC00308776

 MMsINC code: MMs00605770
Type: Neutral
Formula: C16H10ClN3O3
SMILES:   Clc1cc([N+](=O)[O-])c(cc1)C(=O)Nc1c2ncccc2ccc1
InChI:   InChI=1/C16H10ClN3O3/c17-11-6-7-12(14(9-11)20(22)23)16(21)19-13-5-1-3-10-4-2-8-18-15(10)13/h1-9H,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.727 g/mol  logS: -5.46793  SlogP: 4.0487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108742  Sterimol/B1: 2.53876  Sterimol/B2: 3.35513  Sterimol/B3: 5.47861
  Sterimol/B4: 7.37682  Sterimol/L: 15.8762 
 
 Surface and Volume Properties
  Accessible surface: 523.38  Positive charged surface: 234.653  Negative charged surface: 283.242  Volume: 274
  Hydrophobic surface: 412.918  Hydrophilic surface: 110.462
 
 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.