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CHEMBRIDGE-ZINC04953532

 MMsINC code: MMs00814338
Type: Neutral
Formula: C19H14N6O2
SMILES:   O=[N+]([O-])c1ccccc1\C=N\Nc1cc2nn(nc2cc1)-c1ccccc1
InChI:   InChI=1/C19H14N6O2/c26-25(27)19-9-5-4-6-14(19)13-20-21-15-10-11-17-18(12-15)23-24(22-17)16-7-2-1-3-8-16/h1-13,21H/b20-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.361 g/mol  logS: -5.28679  SlogP: 3.7747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000152053  Sterimol/B1: 2.11671  Sterimol/B2: 2.23006  Sterimol/B3: 4.57482
  Sterimol/B4: 4.71643  Sterimol/L: 20.7947 
 
 Surface and Volume Properties
  Accessible surface: 618.086  Positive charged surface: 292.128  Negative charged surface: 325.958  Volume: 324.625
  Hydrophobic surface: 460.697  Hydrophilic surface: 157.389
 
 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.