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NCID-ZINC04963859

 MMsINC code: MMs02420505
Type: Neutral
Formula: C8H14N2O
SMILES:   O=C(NC1CCCC=C1)NC
InChI:   InChI=1/C8H14N2O/c1-9-8(11)10-7-5-3-2-4-6-7/h3,5,7H,2,4,6H2,1H3,(H2,9,10,11)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=-23.7811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.213 g/mol  logS: -0.8579  SlogP: 1.0241  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0743015  Sterimol/B1: 2.89462  Sterimol/B2: 2.90568  Sterimol/B3: 3.84266
  Sterimol/B4: 3.84701  Sterimol/L: 12.3497 
 
 Surface and Volume Properties
  Accessible surface: 367.01  Positive charged surface: 292.448  Negative charged surface: 74.562  Volume: 162.75
  Hydrophobic surface: 268.874  Hydrophilic surface: 98.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.