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ENAMINE-ZINC03354080

 MMsINC code: MMs01391461
Type: Neutral
Formula: C15H12ClN3O2
SMILES:   Clc1n(nc(C)c1\C=C(\C#N)/C(OC)=O)-c1ccccc1
InChI:   InChI=1/C15H12ClN3O2/c1-10-13(8-11(9-17)15(20)21-2)14(16)19(18-10)12-6-4-3-5-7-12/h3-8H,1-2H3/b11-8-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.2732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.733 g/mol  logS: -4.17224  SlogP: 2.9141  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0943184  Sterimol/B1: 2.30424  Sterimol/B2: 2.56061  Sterimol/B3: 4.93965
  Sterimol/B4: 8.82213  Sterimol/L: 14.6961 
 
 Surface and Volume Properties
  Accessible surface: 521.824  Positive charged surface: 284.171  Negative charged surface: 237.653  Volume: 275.125
  Hydrophobic surface: 414.54  Hydrophilic surface: 107.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.