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CHEMBRIDGE-ZINC03876212

 MMsINC code: MMs00755172
Type: Neutral
Formula: C14H12N4O2
SMILES:   O=[N+]([O-])c1ccccc1CNc1cc2c(n[nH]c2)cc1
InChI:   InChI=1/C14H12N4O2/c19-18(20)14-4-2-1-3-10(14)8-15-12-5-6-13-11(7-12)9-16-17-13/h1-7,9,15H,8H2,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.276 g/mol  logS: -4.02219  SlogP: 3.3496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0957965  Sterimol/B1: 2.23868  Sterimol/B2: 2.85157  Sterimol/B3: 4.97869
  Sterimol/B4: 5.2973  Sterimol/L: 15.4953 
 
 Surface and Volume Properties
  Accessible surface: 480.834  Positive charged surface: 242.332  Negative charged surface: 233.135  Volume: 242.875
  Hydrophobic surface: 299.927  Hydrophilic surface: 180.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.