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CHEMBRIDGE-ZINC00316702

 MMsINC code: MMs00607740
Type: Neutral
Formula: C13H9N5O2
SMILES:   o1nc2c3nn([n+]([O-])c3ccc2n1)-c1ccc(cc1)C
InChI:   InChI=1/C13H9N5O2/c1-8-2-4-9(5-3-8)17-14-13-11(18(17)19)7-6-10-12(13)16-20-15-10/h2-7H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.248 g/mol  logS: -4.13639  SlogP: 1.50352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00627528  Sterimol/B1: 2.28713  Sterimol/B2: 2.49782  Sterimol/B3: 4.18992
  Sterimol/B4: 4.40194  Sterimol/L: 15.1842 
 
 Surface and Volume Properties
  Accessible surface: 460.317  Positive charged surface: 213.155  Negative charged surface: 247.162  Volume: 230.75
  Hydrophobic surface: 301.428  Hydrophilic surface: 158.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.