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PUBCHEM-ZINC05975477

 MMsINC code: MMs03470972
Type: Neutral
Formula: C9H18N4O2
SMILES:   O=C(C(N)CCCN=C(N)N)CCC=O
InChI:   InChI=1/C9H18N4O2/c10-7(8(15)4-2-6-14)3-1-5-13-9(11)12/h6-7H,1-5,10H2,(H4,11,12,13)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=0.0927079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.269 g/mol  logS: -0.13372  SlogP: -1.0845  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0662101  Sterimol/B1: 2.56255  Sterimol/B2: 3.84991  Sterimol/B3: 4.03875
  Sterimol/B4: 4.27945  Sterimol/L: 15.564 
 
 Surface and Volume Properties
  Accessible surface: 465.431  Positive charged surface: 343.278  Negative charged surface: 122.153  Volume: 213.125
  Hydrophobic surface: 178.197  Hydrophilic surface: 287.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03470973
PUBCHEM-ZINC05975477