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MAYBRIDGE-ZINC00156475

 MMsINC code: MMs02143146
Type: Neutral
Formula: C16H14N4O
SMILES:   O=C(Nc1c2cc(nnc2ccc1)C)Nc1ccccc1
InChI:   InChI=1/C16H14N4O/c1-11-10-13-14(8-5-9-15(13)20-19-11)18-16(21)17-12-6-3-2-4-7-12/h2-10H,1H3,(H2,17,18,21)

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Potential Energy
Epot(MMFF94)=80.9757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.315 g/mol  logS: -4.1468  SlogP: 3.58222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0400225  Sterimol/B1: 2.17231  Sterimol/B2: 3.1053  Sterimol/B3: 3.63309
  Sterimol/B4: 8.1337  Sterimol/L: 15.822 
 
 Surface and Volume Properties
  Accessible surface: 513.966  Positive charged surface: 284.658  Negative charged surface: 224.29  Volume: 265.375
  Hydrophobic surface: 415.591  Hydrophilic surface: 98.375
 
 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.