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NCID-ZINC01681750

 MMsINC code: MMs02315597
Type: Neutral
Formula: C7H11NO
SMILES:   O=C1N(C=C)C(CC1)C
InChI:   InChI=1/C7H11NO/c1-3-8-6(2)4-5-7(8)9/h3,6H,1,4-5H2,2H3/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=20.7003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 125.171 g/mol  logS: -0.47984  SlogP: 1.1408  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.196943  Sterimol/B1: 2.37516  Sterimol/B2: 2.44706  Sterimol/B3: 3.98251
  Sterimol/B4: 6.04325  Sterimol/L: 9.33332 
 
 Surface and Volume Properties
  Accessible surface: 305.517  Positive charged surface: 183.829  Negative charged surface: 121.688  Volume: 135.625
  Hydrophobic surface: 209.588  Hydrophilic surface: 95.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.