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CHEMBRIDGE-ZINC00317016

 MMsINC code: MMs00607832
Type: Neutral
Formula: C16H13N3O4
SMILES:   o1nc(nc1-c1cc([N+](=O)[O-])ccc1)Cc1ccccc1OC
InChI:   InChI=1/C16H13N3O4/c1-22-14-8-3-2-5-11(14)10-15-17-16(23-18-15)12-6-4-7-13(9-12)19(20)21/h2-9H,10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.903 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: 0.0743984  Sterimol/B1: 2.44972  Sterimol/B2: 3.75781  Sterimol/B3: 4.05464
  Sterimol/B4: 7.31882  Sterimol/L: 15.6835 
 
 Surface and Volume Properties
  Accessible surface: 555.508  Positive charged surface: 303.128  Negative charged surface: 252.38  Volume: 276.5
  Hydrophobic surface: 426.988  Hydrophilic surface: 128.52
 
 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.