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PUBCHEM-ZINC05975481

 MMsINC code: MMs03470977
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-/m1/s1

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Potential Energy
Epot(MMFF94)=-2.17525 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: 0.0497812  Sterimol/B1: 2.8909  Sterimol/B2: 3.40499  Sterimol/B3: 3.85559
  Sterimol/B4: 5.20107  Sterimol/L: 15.4891 
 
 Surface and Volume Properties
  Accessible surface: 471.405  Positive charged surface: 352.485  Negative charged surface: 118.919  Volume: 214.5
  Hydrophobic surface: 184.829  Hydrophilic surface: 286.576
 
 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


MMs03470978
PUBCHEM-ZINC05975481