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PUBCHEM-ZINC05157378

 MMsINC code: MMs03213835
Type: Neutral
Formula: C9H14N2O
SMILES:   O=C(N)C1N(CCC1)\C=C\C=C
InChI:   InChI=1/C9H14N2O/c1-2-3-6-11-7-4-5-8(11)9(10)12/h2-3,6,8H,1,4-5,7H2,(H2,10,12)/b6-3+/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=44.0348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.224 g/mol  logS: -1.40162  SlogP: 0.6358  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0727458  Sterimol/B1: 3.12174  Sterimol/B2: 3.14798  Sterimol/B3: 4.03067
  Sterimol/B4: 4.57923  Sterimol/L: 11.8616 
 
 Surface and Volume Properties
  Accessible surface: 385.09  Positive charged surface: 255.691  Negative charged surface: 129.4  Volume: 175.375
  Hydrophobic surface: 247.08  Hydrophilic surface: 138.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.