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ENAMINE-ZINC03887688

 MMsINC code: MMs01528854
Type: Neutral
Formula: C5H12N2O
SMILES:   O=C(N)CNC(C)C
InChI:   InChI=1/C5H12N2O/c1-4(2)7-3-5(6)8/h4,7H,3H2,1-2H3,(H2,6,8)

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Potential Energy
Epot(MMFF94)=16.9683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.164 g/mol  logS: -0.29046  SlogP: -0.5303  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114226  Sterimol/B1: 2.22904  Sterimol/B2: 2.56715  Sterimol/B3: 3.25312
  Sterimol/B4: 4.74283  Sterimol/L: 10.4973 
 
 Surface and Volume Properties
  Accessible surface: 315.858  Positive charged surface: 227.92  Negative charged surface: 87.9386  Volume: 123.625
  Hydrophobic surface: 145.733  Hydrophilic surface: 170.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01528855
ENAMINE-ZINC03887688