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ENAMINE-ZINC00086633

 MMsINC code: MMs01223486
Type: Neutral
Formula: C14H14N2O2
SMILES:   O=C1N=C2N(C1(C(C)C)C)C(=O)c1c2cccc1
InChI:   InChI=1/C14H14N2O2/c1-8(2)14(3)13(18)15-11-9-6-4-5-7-10(9)12(17)16(11)14/h4-8H,1-3H3/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=79.397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.278 g/mol  logS: -3.62361  SlogP: 1.8439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0969468  Sterimol/B1: 2.40185  Sterimol/B2: 4.00631  Sterimol/B3: 4.4673
  Sterimol/B4: 4.79426  Sterimol/L: 12.6907 
 
 Surface and Volume Properties
  Accessible surface: 431.211  Positive charged surface: 241.796  Negative charged surface: 189.415  Volume: 230.5
  Hydrophobic surface: 287.275  Hydrophilic surface: 143.936
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.