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IBS-ZINC02438770

 MMsINC code: MMs01864572
Type: Neutral
Formula: C14H15N3O
SMILES:   Oc1nc(nc2c1CCC2)NCc1ccccc1
InChI:   InChI=1/C14H15N3O/c18-13-11-7-4-8-12(11)16-14(17-13)15-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H2,15,16,17,18)

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Potential Energy
Epot(MMFF94)=12.1526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.294 g/mol  logS: -2.97674  SlogP: 2.54934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0610974  Sterimol/B1: 3.41255  Sterimol/B2: 3.60638  Sterimol/B3: 3.71999
  Sterimol/B4: 5.20999  Sterimol/L: 15.7089 
 
 Surface and Volume Properties
  Accessible surface: 490.217  Positive charged surface: 327.247  Negative charged surface: 162.97  Volume: 237.5
  Hydrophobic surface: 374.518  Hydrophilic surface: 115.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.