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PUBCHEM-ZINC05426269

 MMsINC code: MMs03266946
Type: Neutral
Formula: C11H19N3O2
SMILES:   O=C1N2C(CCC2)C(=O)NC1CCCCN
InChI:   InChI=1/C11H19N3O2/c12-6-2-1-4-8-11(16)14-7-3-5-9(14)10(15)13-8/h8-9H,1-7,12H2,(H,13,15)/t8-,9-/m0/s1

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Potential Energy
Epot(MMFF94)=67.1349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.292 g/mol  logS: -0.82758  SlogP: -0.3952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474509  Sterimol/B1: 2.51944  Sterimol/B2: 3.80588  Sterimol/B3: 3.99225
  Sterimol/B4: 4.73126  Sterimol/L: 15.2166 
 
 Surface and Volume Properties
  Accessible surface: 456.719  Positive charged surface: 354.41  Negative charged surface: 102.31  Volume: 221.75
  Hydrophobic surface: 299.003  Hydrophilic surface: 157.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03266947
PUBCHEM-ZINC05426269