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MAYBRIDGE-ZINC00116712

 MMsINC code: MMs02134409
Type: Neutral
Formula: C13H15N3O
SMILES:   O=C(Nc1n(ncc1)C)CCc1ccccc1
InChI:   InChI=1/C13H15N3O/c1-16-12(9-10-14-16)15-13(17)8-7-11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3,(H,15,17)

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Potential Energy
Epot(MMFF94)=54.845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.283 g/mol  logS: -1.93957  SlogP: 2.35057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0617153  Sterimol/B1: 1.969  Sterimol/B2: 3.61502  Sterimol/B3: 3.6221
  Sterimol/B4: 5.98551  Sterimol/L: 15.3682 
 
 Surface and Volume Properties
  Accessible surface: 477.447  Positive charged surface: 317.097  Negative charged surface: 160.35  Volume: 230.75
  Hydrophobic surface: 421.044  Hydrophilic surface: 56.403
 
 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.