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ENAMINE-ZINC00312368

 MMsINC code: MMs01228331
Type: Neutral
Formula: C14H10N4O2
SMILES:   O=[N+]([O-])c1ccc(cc1)-c1n(nnc1)-c1ccccc1
InChI:   InChI=1/C14H10N4O2/c19-18(20)13-8-6-11(7-9-13)14-10-15-16-17(14)12-4-2-1-3-5-12/h1-10H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.26 g/mol  logS: -4.24446  SlogP: 2.8425  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0675552  Sterimol/B1: 2.78685  Sterimol/B2: 2.87627  Sterimol/B3: 3.05121
  Sterimol/B4: 7.71952  Sterimol/L: 13.2224 
 
 Surface and Volume Properties
  Accessible surface: 456.521  Positive charged surface: 198.206  Negative charged surface: 258.314  Volume: 239.5
  Hydrophobic surface: 317.84  Hydrophilic surface: 138.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.