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CHEMBRIDGE-ZINC00316847

 MMsINC code: MMs00607789
Type: Neutral
Formula: C14H11N5O2
SMILES:   o1nc2c3nn([n+]([O-])c3ccc2n1)-c1cccc(C)c1C
InChI:   InChI=1/C14H11N5O2/c1-8-4-3-5-11(9(8)2)18-15-14-12(19(18)20)7-6-10-13(14)17-21-16-10/h3-7H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.12 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.275 g/mol  logS: -4.29686  SlogP: 1.81194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0476534  Sterimol/B1: 2.50829  Sterimol/B2: 2.77903  Sterimol/B3: 3.53622
  Sterimol/B4: 5.82728  Sterimol/L: 14.2858 
 
 Surface and Volume Properties
  Accessible surface: 473.467  Positive charged surface: 229.078  Negative charged surface: 244.389  Volume: 245.75
  Hydrophobic surface: 322.637  Hydrophilic surface: 150.83
 
 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.