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ENAMINE-ZINC03520338

 MMsINC code: MMs01488439
Type: Neutral
Formula: C15H14ClN3O2
SMILES:   Clc1ccccc1Cn1nc(C)c(C(OCC#N)=O)c1C
InChI:   InChI=1/C15H14ClN3O2/c1-10-14(15(20)21-8-7-17)11(2)19(18-10)9-12-5-3-4-6-13(12)16/h3-6H,8-9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.8845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.749 g/mol  logS: -3.603  SlogP: 3.14842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196503  Sterimol/B1: 2.4833  Sterimol/B2: 4.31596  Sterimol/B3: 4.86304
  Sterimol/B4: 7.36936  Sterimol/L: 13.308 
 
 Surface and Volume Properties
  Accessible surface: 540.853  Positive charged surface: 289.407  Negative charged surface: 251.446  Volume: 281.75
  Hydrophobic surface: 396.146  Hydrophilic surface: 144.707
 
 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.