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CHEMBLOCK-ZINC00054418

 MMsINC code: MMs00490723
Type: Neutral
Formula: C16H14N4O
SMILES:   O=C(Nc1ccccc1)c1cnn(c1N)-c1ccccc1
InChI:   InChI=1/C16H14N4O/c17-15-14(16(21)19-12-7-3-1-4-8-12)11-18-20(15)13-9-5-2-6-10-13/h1-11H,17H2,(H,19,21)

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Potential Energy
Epot(MMFF94)=104.456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.315 g/mol  logS: -3.54092  SlogP: 2.7068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0224753  Sterimol/B1: 2.82347  Sterimol/B2: 2.82948  Sterimol/B3: 3.1004
  Sterimol/B4: 4.83067  Sterimol/L: 17.5823 
 
 Surface and Volume Properties
  Accessible surface: 516.347  Positive charged surface: 289.424  Negative charged surface: 226.923  Volume: 266.375
  Hydrophobic surface: 428.795  Hydrophilic surface: 87.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.