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PUBCHEM-ZINC02065329

 MMsINC code: MMs02868327
Type: Neutral
Formula: C11H10N4O2
SMILES:   O=[N+]([O-])c1ccc(cc1)\C=N\c1cn[nH]c1C
InChI:   InChI=1/C11H10N4O2/c1-8-11(7-13-14-8)12-6-9-2-4-10(5-3-9)15(16)17/h2-7H,1H3,(H,13,14)/b12-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.227 g/mol  logS: -2.84928  SlogP: 2.37692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00478422  Sterimol/B1: 1.969  Sterimol/B2: 2.09885  Sterimol/B3: 2.5118
  Sterimol/B4: 6.03179  Sterimol/L: 14.8627 
 
 Surface and Volume Properties
  Accessible surface: 439.055  Positive charged surface: 237.055  Negative charged surface: 202  Volume: 208.75
  Hydrophobic surface: 272.961  Hydrophilic surface: 166.094
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.