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CHEMBLOCK-ZINC03156370

 MMsINC code: MMs00537267
Type: Neutral
Formula: C14H12N4O
SMILES:   O=C(Nc1cc2nn(nc2cc1)-c1ccccc1)C
InChI:   InChI=1/C14H12N4O/c1-10(19)15-11-7-8-13-14(9-11)17-18(16-13)12-5-3-2-4-6-12/h2-9H,1H3,(H,15,19)

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Potential Energy
Epot(MMFF94)=78.5661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.277 g/mol  logS: -3.08398  SlogP: 2.3789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00688584  Sterimol/B1: 2.42917  Sterimol/B2: 2.57628  Sterimol/B3: 2.95685
  Sterimol/B4: 6.25398  Sterimol/L: 16.3219 
 
 Surface and Volume Properties
  Accessible surface: 479.623  Positive charged surface: 262.22  Negative charged surface: 217.403  Volume: 239.875
  Hydrophobic surface: 383.879  Hydrophilic surface: 95.744
 
 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.