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ENAMINE-ZINC03520269

 MMsINC code: MMs01488402
Type: Neutral
Formula: C15H15N3O2
SMILES:   O(C(=O)c1c(n(nc1C)Cc1ccccc1)C)CC#N
InChI:   InChI=1/C15H15N3O2/c1-11-14(15(19)20-9-8-16)12(2)18(17-11)10-13-6-4-3-5-7-13/h3-7H,9-10H2,1-2H3

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Potential Energy
Epot(MMFF94)=60.7667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.304 g/mol  logS: -2.86871  SlogP: 2.49502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0967793  Sterimol/B1: 2.31024  Sterimol/B2: 3.34822  Sterimol/B3: 4.16446
  Sterimol/B4: 6.80763  Sterimol/L: 15.9734 
 
 Surface and Volume Properties
  Accessible surface: 524.86  Positive charged surface: 303.996  Negative charged surface: 220.864  Volume: 266.5
  Hydrophobic surface: 371.677  Hydrophilic surface: 153.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.