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CHEMBLOCK-ZINC00041165

 MMsINC code: MMs00488077
Type: Neutral
Formula: C14H10N4O2
SMILES:   O=[N+]([O-])c1ccc(cc1)-c1[nH]nc(n1)-c1ccccc1
InChI:   InChI=1/C14H10N4O2/c19-18(20)12-8-6-11(7-9-12)14-15-13(16-17-14)10-4-2-1-3-5-10/h1-9H,(H,15,16,17)

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Potential Energy
Epot(MMFF94)=74.6806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.26 g/mol  logS: -6.14493  SlogP: 3.0469  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.52336e-07  Sterimol/B1: 2.10019  Sterimol/B2: 2.10065  Sterimol/B3: 3.41853
  Sterimol/B4: 5.00317  Sterimol/L: 16.8017 
 
 Surface and Volume Properties
  Accessible surface: 483.686  Positive charged surface: 224.388  Negative charged surface: 259.298  Volume: 239.25
  Hydrophobic surface: 342.882  Hydrophilic surface: 140.804
 
 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.