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NCID-ZINC00270916

 MMsINC code: MMs02213878
Type: Neutral
Formula: C10H13NO
SMILES:   O\N=C\c1c(cc(cc1C)C)C
InChI:   InChI=1/C10H13NO/c1-7-4-8(2)10(6-11-12)9(3)5-7/h4-6,12H,1-3H3/b11-6+

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Potential Energy
Epot(MMFF94)=64.0056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.22 g/mol  logS: -2.62797  SlogP: 2.41996  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326885  Sterimol/B1: 2.48104  Sterimol/B2: 2.50953  Sterimol/B3: 3.85543
  Sterimol/B4: 5.53737  Sterimol/L: 11.7911 
 
 Surface and Volume Properties
  Accessible surface: 371.986  Positive charged surface: 241.045  Negative charged surface: 130.941  Volume: 175.75
  Hydrophobic surface: 290.547  Hydrophilic surface: 81.439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.