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ENAMINE-ZINC02601740

 MMsINC code: MMs01252236
Type: Neutral
Formula: C13H15N3O
SMILES:   O=C(NCc1nc2c(n1CC=C)cccc2)C
InChI:   InChI=1/C13H15N3O/c1-3-8-16-12-7-5-4-6-11(12)15-13(16)9-14-10(2)17/h3-7H,1,8-9H2,2H3,(H,14,17)

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Potential Energy
Epot(MMFF94)=27.4294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.283 g/mol  logS: -2.18013  SlogP: 2.3912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108012  Sterimol/B1: 2.20747  Sterimol/B2: 4.14948  Sterimol/B3: 4.43729
  Sterimol/B4: 6.11253  Sterimol/L: 13.768 
 
 Surface and Volume Properties
  Accessible surface: 463.922  Positive charged surface: 271.724  Negative charged surface: 192.198  Volume: 233.5
  Hydrophobic surface: 327.402  Hydrophilic surface: 136.52
 
 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.