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PUBCHEM-ZINC00614342

 MMsINC code: MMs02713592
Type: Neutral
Formula: C10H8ClN3O2
SMILES:   Clc1cn(nc1)Cc1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C10H8ClN3O2/c11-9-5-12-13(7-9)6-8-2-1-3-10(4-8)14(15)16/h1-5,7H,6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.1013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.646 g/mol  logS: -3.00735  SlogP: 2.7594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151143  Sterimol/B1: 2.45734  Sterimol/B2: 3.44466  Sterimol/B3: 3.76721
  Sterimol/B4: 6.5101  Sterimol/L: 13.1091 
 
 Surface and Volume Properties
  Accessible surface: 427.155  Positive charged surface: 188.698  Negative charged surface: 238.457  Volume: 202.875
  Hydrophobic surface: 308.384  Hydrophilic surface: 118.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.