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CHEMDIV-ZINC02487879

 MMsINC code: MMs00881009
Type: Neutral
Formula: C13H19N3O
SMILES:   OCCNc1nc2c(n1CCCC)cccc2
InChI:   InChI=1/C13H19N3O/c1-2-3-9-16-12-7-5-4-6-11(12)15-13(16)14-8-10-17/h4-7,17H,2-3,8-10H2,1H3,(H,14,15)

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Potential Energy
Epot(MMFF94)=23.8135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.315 g/mol  logS: -2.93845  SlogP: 2.507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0831279  Sterimol/B1: 2.12519  Sterimol/B2: 2.41595  Sterimol/B3: 3.96051
  Sterimol/B4: 9.30345  Sterimol/L: 13.2424 
 
 Surface and Volume Properties
  Accessible surface: 497.094  Positive charged surface: 362.372  Negative charged surface: 134.723  Volume: 246.625
  Hydrophobic surface: 382.533  Hydrophilic surface: 114.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.