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PUBCHEM-ZINC02047601

 MMsINC code: MMs02865476
Type: Neutral
Formula: C6H12N2O2
SMILES:   O=C(NC)CCC(N)C=O
InChI:   InChI=1/C6H12N2O2/c1-8-6(10)3-2-5(7)4-9/h4-5H,2-3,7H2,1H3,(H,8,10)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=18.0625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.174 g/mol  logS: 0.42929  SlogP: -0.9612  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0711492  Sterimol/B1: 2.56489  Sterimol/B2: 3.07019  Sterimol/B3: 3.10219
  Sterimol/B4: 3.59172  Sterimol/L: 12.2894 
 
 Surface and Volume Properties
  Accessible surface: 344.701  Positive charged surface: 270.634  Negative charged surface: 74.0671  Volume: 143.125
  Hydrophobic surface: 180.981  Hydrophilic surface: 163.72
 
 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


MMs02865477
PUBCHEM-ZINC02047601