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NCID-ZINC01767338

 MMsINC code: MMs02370146
Type: Neutral
Formula: C15H17N3O
SMILES:   O=C1Nc2n(cc(c2C(=C1)C)C#N)C1CCCCC1
InChI:   InChI=1/C15H17N3O/c1-10-7-13(19)17-15-14(10)11(8-16)9-18(15)12-5-3-2-4-6-12/h7,9,12H,2-6H2,1H3,(H,17,19)

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Potential Energy
Epot(MMFF94)=37.0772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.321 g/mol  logS: -3.01615  SlogP: 3.31588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0898799  Sterimol/B1: 3.61869  Sterimol/B2: 3.62968  Sterimol/B3: 5.15861
  Sterimol/B4: 6.01904  Sterimol/L: 13.8953 
 
 Surface and Volume Properties
  Accessible surface: 469.645  Positive charged surface: 292.433  Negative charged surface: 177.212  Volume: 256.875
  Hydrophobic surface: 325.674  Hydrophilic surface: 143.971
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.