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PUBCHEM-ZINC06287535

 MMsINC code: MMs03659734
Type: Neutral
Formula: C15H11N5O2
SMILES:   O=[N+]([O-])c1cc(ccc1)\C=N\Nc1nncc2c1cccc2
InChI:   InChI=1/C15H11N5O2/c21-20(22)13-6-3-4-11(8-13)9-16-18-15-14-7-2-1-5-12(14)10-17-19-15/h1-10H,(H,18,19)/b16-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.286 g/mol  logS: -4.72096  SlogP: 2.984  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.06686e-07  Sterimol/B1: 2.09947  Sterimol/B2: 2.10216  Sterimol/B3: 3.45031
  Sterimol/B4: 5.42947  Sterimol/L: 17.7083 
 
 Surface and Volume Properties
  Accessible surface: 527.663  Positive charged surface: 252.694  Negative charged surface: 263.898  Volume: 263
  Hydrophobic surface: 359.373  Hydrophilic surface: 168.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.