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ENAMINE-ZINC03175996

 MMsINC code: MMs01295802
Type: Neutral
Formula: C13H15N3O
SMILES:   Oc1ccccc1-c1n2CCCCCc2nn1
InChI:   InChI=1/C13H15N3O/c17-11-7-4-3-6-10(11)13-15-14-12-8-2-1-5-9-16(12)13/h3-4,6-7,17H,1-2,5,8-9H2

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Potential Energy
Epot(MMFF94)=55.6205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.283 g/mol  logS: -2.8221  SlogP: 2.64347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0930625  Sterimol/B1: 2.45172  Sterimol/B2: 2.50711  Sterimol/B3: 4.17205
  Sterimol/B4: 5.78161  Sterimol/L: 12.8754 
 
 Surface and Volume Properties
  Accessible surface: 430.801  Positive charged surface: 281.509  Negative charged surface: 149.292  Volume: 224.125
  Hydrophobic surface: 345.884  Hydrophilic surface: 84.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.