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BACHEM-ZINC04529319

 MMsINC code: MMs00484739
Type: Neutral
Formula: C6H14N2O
SMILES:   O=C(N)C(N)CC(C)C
InChI:   InChI=1/C6H14N2O/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H2,8,9)/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=27.1335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.191 g/mol  logS: -1.11988  SlogP: -0.1549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.250654  Sterimol/B1: 2.2432  Sterimol/B2: 2.45926  Sterimol/B3: 4.3896
  Sterimol/B4: 4.67168  Sterimol/L: 10.0343 
 
 Surface and Volume Properties
  Accessible surface: 325.251  Positive charged surface: 228.28  Negative charged surface: 96.9711  Volume: 140.375
  Hydrophobic surface: 136.053  Hydrophilic surface: 189.198
 
 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


MMs00484740
BACHEM-ZINC04529319