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PUBCHEM-ZINC05930602

 MMsINC code: MMs03449229
Type: Neutral
Formula: C19H17N5O
SMILES:   O(c1c(cc(cc1C)C)C)c1nc(ncn1)Nc1ccc(cc1)C#N
InChI:   InChI=1/C19H17N5O/c1-12-8-13(2)17(14(3)9-12)25-19-22-11-21-18(24-19)23-16-6-4-15(10-20)5-7-16/h4-9,11H,1-3H3,(H,21,22,23,24)

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Potential Energy
Epot(MMFF94)=43.9298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.379 g/mol  logS: -6.2025  SlogP: 4.20444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0669886  Sterimol/B1: 2.57228  Sterimol/B2: 3.52674  Sterimol/B3: 5.25089
  Sterimol/B4: 5.45666  Sterimol/L: 19.5066 
 
 Surface and Volume Properties
  Accessible surface: 602.849  Positive charged surface: 367.766  Negative charged surface: 235.082  Volume: 325.25
  Hydrophobic surface: 445.825  Hydrophilic surface: 157.024
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.