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PUBCHEM-ZINC05580220

 MMsINC code: MMs03313192
Type: Neutral
Formula: C11H19N3O
SMILES:   O=C(NCCCn1ccnc1)C(CC)C
InChI:   InChI=1/C11H19N3O/c1-3-10(2)11(15)13-5-4-7-14-8-6-12-9-14/h6,8-10H,3-5,7H2,1-2H3,(H,13,15)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=11.7797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.293 g/mol  logS: -1.18357  SlogP: 1.7019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0480437  Sterimol/B1: 2.89477  Sterimol/B2: 3.44365  Sterimol/B3: 3.49679
  Sterimol/B4: 3.50836  Sterimol/L: 16.1482 
 
 Surface and Volume Properties
  Accessible surface: 470.759  Positive charged surface: 360.891  Negative charged surface: 109.868  Volume: 225
  Hydrophobic surface: 351.252  Hydrophilic surface: 119.507
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.