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PUBCHEM-ZINC02000406

 MMsINC code: MMs02842711
Type: Neutral
Formula: C7H14N2O
SMILES:   O=C(N)CC1CCC1NC
InChI:   InChI=1/C7H14N2O/c1-9-6-3-2-5(6)4-7(8)10/h5-6,9H,2-4H2,1H3,(H2,8,10)/t5-,6+/m0/s1

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Potential Energy
Epot(MMFF94)=19.3214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.202 g/mol  logS: -0.14667  SlogP: -0.1402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115987  Sterimol/B1: 2.15602  Sterimol/B2: 2.85566  Sterimol/B3: 3.0418
  Sterimol/B4: 5.33763  Sterimol/L: 11.1144 
 
 Surface and Volume Properties
  Accessible surface: 351.213  Positive charged surface: 193.36  Negative charged surface: 44.8029  Volume: 151.625
  Hydrophobic surface: 225.851  Hydrophilic surface: 125.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02842712
PUBCHEM-ZINC02000406