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ENAMINE-ZINC07141247

 MMsINC code: MMs01722911
Type: Neutral
Formula: C8H15N3O2
SMILES:   O=C(N)C1N(CCC1)CCC(=O)N
InChI:   InChI=1/C8H15N3O2/c9-7(12)3-5-11-4-1-2-6(11)8(10)13/h6H,1-5H2,(H2,9,12)(H2,10,13)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=42.7709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.227 g/mol  logS: -0.47985  SlogP: -1.1885  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0957955  Sterimol/B1: 2.13858  Sterimol/B2: 3.02685  Sterimol/B3: 3.04454
  Sterimol/B4: 6.88649  Sterimol/L: 11.6703 
 
 Surface and Volume Properties
  Accessible surface: 386.281  Positive charged surface: 292.861  Negative charged surface: 93.4202  Volume: 176.25
  Hydrophobic surface: 188.163  Hydrophilic surface: 198.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01722912
ENAMINE-ZINC07141247