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NCID-ZINC01662914

 MMsINC code: MMs02299547
Type: Neutral
Formula: C15H12N6O
SMILES:   O=C(N)C=1N=Nc2n(C=1N)c(C)c(-c1ccccc1)c2C#N
InChI:   InChI=1/C15H12N6O/c1-8-11(9-5-3-2-4-6-9)10(7-16)15-20-19-12(14(18)22)13(17)21(8)15/h2-6H,17H2,1H3,(H2,18,22)

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Potential Energy
Epot(MMFF94)=91.1443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.302 g/mol  logS: -4.00465  SlogP: 2.0026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0469931  Sterimol/B1: 2.01089  Sterimol/B2: 3.01383  Sterimol/B3: 3.59419
  Sterimol/B4: 7.95052  Sterimol/L: 15.9377 
 
 Surface and Volume Properties
  Accessible surface: 498.134  Positive charged surface: 272.513  Negative charged surface: 225.621  Volume: 267.5
  Hydrophobic surface: 289.17  Hydrophilic surface: 208.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.