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PUBCHEM-ZINC00513225

 MMsINC code: MMs02696917
Type: Neutral
Formula: C13H19N3O
SMILES:   OC(CNc1nc2c(n1C(C)C)cccc2)C
InChI:   InChI=1/C13H19N3O/c1-9(2)16-12-7-5-4-6-11(12)15-13(16)14-8-10(3)17/h4-7,9-10,17H,8H2,1-3H3,(H,14,15)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=36.0784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.315 g/mol  logS: -2.87588  SlogP: 2.5054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0832607  Sterimol/B1: 2.3573  Sterimol/B2: 2.57318  Sterimol/B3: 4.88847
  Sterimol/B4: 7.56996  Sterimol/L: 14.3354 
 
 Surface and Volume Properties
  Accessible surface: 474.446  Positive charged surface: 311.236  Negative charged surface: 163.211  Volume: 244.875
  Hydrophobic surface: 343.404  Hydrophilic surface: 131.042
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.