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PUBCHEM-ZINC02556633

 MMsINC code: MMs02900498
Type: Neutral
Formula: C6H14N2O
SMILES:   O=C(N)C(N)CCCC
InChI:   InChI=1/C6H14N2O/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H2,8,9)/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=18.3263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.191 g/mol  logS: -1.11988  SlogP: -0.0108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0984173  Sterimol/B1: 2.76965  Sterimol/B2: 2.95331  Sterimol/B3: 3.16766
  Sterimol/B4: 4.10889  Sterimol/L: 11.2421 
 
 Surface and Volume Properties
  Accessible surface: 336.574  Positive charged surface: 247.467  Negative charged surface: 89.1073  Volume: 140.875
  Hydrophobic surface: 159.473  Hydrophilic surface: 177.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02900499
PUBCHEM-ZINC02556633