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PUBCHEM-ZINC05814159

 MMsINC code: MMs03395087
Type: Neutral
Formula: C17H15N3O
SMILES:   Oc1nc(nc2c1cccc2)/C(=C/C1CCC=CC1)/C#N
InChI:   InChI=1/C17H15N3O/c18-11-13(10-12-6-2-1-3-7-12)16-19-15-9-5-4-8-14(15)17(21)20-16/h1-2,4-5,8-10,12H,3,6-7H2,(H,19,20,21)/b13-10-/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=48.6382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.327 g/mol  logS: -4.41244  SlogP: 3.59868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.229324  Sterimol/B1: 3.40264  Sterimol/B2: 3.65146  Sterimol/B3: 5.05725
  Sterimol/B4: 8.03488  Sterimol/L: 12.5395 
 
 Surface and Volume Properties
  Accessible surface: 522.108  Positive charged surface: 308.683  Negative charged surface: 208.697  Volume: 272.5
  Hydrophobic surface: 333.153  Hydrophilic surface: 188.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.