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PUBCHEM-ZINC05179235

 MMsINC code: MMs03221340
Type: Neutral
Formula: C14H10N4O3
SMILES:   Oc1ccc([N+](=O)[O-])cc1\C=N\c1cc2c([nH]nc2)cc1
InChI:   InChI=1/C14H10N4O3/c19-14-4-2-12(18(20)21)6-10(14)7-15-11-1-3-13-9(5-11)8-16-17-13/h1-8,19H,(H,16,17)/b15-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.1324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.259 g/mol  logS: -4.02062  SlogP: 2.9273  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0253913  Sterimol/B1: 2.097  Sterimol/B2: 3.28892  Sterimol/B3: 3.69056
  Sterimol/B4: 5.25089  Sterimol/L: 16.4457 
 
 Surface and Volume Properties
  Accessible surface: 493.318  Positive charged surface: 259.368  Negative charged surface: 228.139  Volume: 246.375
  Hydrophobic surface: 300.794  Hydrophilic surface: 192.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.