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ENAMINE-ZINC03307365

 MMsINC code: MMs01361960
Type: Neutral
Formula: C15H14ClN3O2
SMILES:   Clc1n(nc(C)c1C(OC(C#N)C)=O)Cc1ccccc1
InChI:   InChI=1/C15H14ClN3O2/c1-10(8-17)21-15(20)13-11(2)18-19(14(13)16)9-12-6-4-3-5-7-12/h3-7,10H,9H2,1-2H3/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=57.2527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.749 g/mol  logS: -3.92808  SlogP: 3.2285  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0819955  Sterimol/B1: 2.30906  Sterimol/B2: 3.44115  Sterimol/B3: 4.02643
  Sterimol/B4: 7.18239  Sterimol/L: 15.2656 
 
 Surface and Volume Properties
  Accessible surface: 546.206  Positive charged surface: 277.814  Negative charged surface: 268.392  Volume: 281.875
  Hydrophobic surface: 394.954  Hydrophilic surface: 151.252
 
 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.