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PUBCHEM-ZINC00577030

 MMsINC code: MMs02708562
Type: Neutral
Formula: C14H12N4O2
SMILES:   O=[N+]([O-])c1cc(NCc2nc3n(c2)C=CC=C3)ccc1
InChI:   InChI=1/C14H12N4O2/c19-18(20)13-5-3-4-11(8-13)15-9-12-10-17-7-2-1-6-14(17)16-12/h1-8,10,15H,9H2

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Potential Energy
Epot(MMFF94)=74.904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.276 g/mol  logS: -3.12323  SlogP: 3.1673  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0544134  Sterimol/B1: 3.23431  Sterimol/B2: 4.14794  Sterimol/B3: 4.51536
  Sterimol/B4: 4.75533  Sterimol/L: 16.4668 
 
 Surface and Volume Properties
  Accessible surface: 500.929  Positive charged surface: 243.96  Negative charged surface: 256.969  Volume: 245.125
  Hydrophobic surface: 363.867  Hydrophilic surface: 137.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.