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OTAVA-ZINC04426087

 MMsINC code: MMs02584114
Type: Neutral
Formula: C14H10N6O
SMILES:   O=C1NC(=Nc2nc(N)c(C#N)c(c12)-c1ccccc1)N
InChI:   InChI=1/C14H10N6O/c15-6-8-9(7-4-2-1-3-5-7)10-12(18-11(8)16)19-14(17)20-13(10)21/h1-5H,(H5,16,17,18,19,20,21)

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Potential Energy
Epot(MMFF94)=19.7802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.275 g/mol  logS: -4.00123  SlogP: 0.892084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0794872  Sterimol/B1: 2.65226  Sterimol/B2: 3.3506  Sterimol/B3: 3.39685
  Sterimol/B4: 7.65759  Sterimol/L: 13.0659 
 
 Surface and Volume Properties
  Accessible surface: 470.716  Positive charged surface: 293.572  Negative charged surface: 175.771  Volume: 244.125
  Hydrophobic surface: 173.243  Hydrophilic surface: 297.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.