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CHEMBRIDGE-ZINC00311490

 MMsINC code: MMs00606502
Type: Neutral
Formula: C16H13N3O4
SMILES:   o1nc(nc1Cc1ccccc1OC)-c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C16H13N3O4/c1-22-14-5-3-2-4-12(14)10-15-17-16(18-23-15)11-6-8-13(9-7-11)19(20)21/h2-9H,10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.297 g/mol  logS: -5.82727  SlogP: 3.24417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0688592  Sterimol/B1: 2.50571  Sterimol/B2: 3.28287  Sterimol/B3: 4.43455
  Sterimol/B4: 7.34422  Sterimol/L: 16.3519 
 
 Surface and Volume Properties
  Accessible surface: 546.525  Positive charged surface: 296.157  Negative charged surface: 250.368  Volume: 279.375
  Hydrophobic surface: 418.039  Hydrophilic surface: 128.486
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.