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ASINEX-ZINC00042682

 MMsINC code: MMs00063070
Type: Neutral
Formula: C16H15N3O
SMILES:   O(C)c1ccc(cc1)-c1c2CCCc2nc(N)c1C#N
InChI:   InChI=1/C16H15N3O/c1-20-11-7-5-10(6-8-11)15-12-3-2-4-14(12)19-16(18)13(15)9-17/h5-8H,2-4H2,1H3,(H2,18,19)

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Potential Energy
Epot(MMFF94)=68.1203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.316 g/mol  logS: -3.56016  SlogP: 2.69972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0796905  Sterimol/B1: 2.62756  Sterimol/B2: 4.13611  Sterimol/B3: 4.68115
  Sterimol/B4: 6.41696  Sterimol/L: 13.8894 
 
 Surface and Volume Properties
  Accessible surface: 495.954  Positive charged surface: 341.839  Negative charged surface: 153.029  Volume: 261.875
  Hydrophobic surface: 347.891  Hydrophilic surface: 148.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.