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ENAMINE-ZINC04206147

 MMsINC code: MMs01534010
Type: Neutral
Formula: C5H12N2O
SMILES:   O=C(NCC)C(N)C
InChI:   InChI=1/C5H12N2O/c1-3-7-5(8)4(2)6/h4H,3,6H2,1-2H3,(H,7,8)/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=17.3514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.164 g/mol  logS: -0.10889  SlogP: -0.5303  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0793473  Sterimol/B1: 2.73845  Sterimol/B2: 3.06175  Sterimol/B3: 3.0968
  Sterimol/B4: 3.81654  Sterimol/L: 10.619 
 
 Surface and Volume Properties
  Accessible surface: 317.215  Positive charged surface: 237.08  Negative charged surface: 80.1347  Volume: 125.125
  Hydrophobic surface: 172.368  Hydrophilic surface: 144.847
 
 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


MMs01534011
ENAMINE-ZINC04206147