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ENAMINE-ZINC02662203

 MMsINC code: MMs01282966
Type: Neutral
Formula: C14H12ClN3O2
SMILES:   Clc1n(nc(C)c1C(OCC#N)=O)Cc1ccccc1
InChI:   InChI=1/C14H12ClN3O2/c1-10-12(14(19)20-8-7-16)13(15)18(17-10)9-11-5-3-2-4-6-11/h2-6H,8-9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.9479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.722 g/mol  logS: -3.60087  SlogP: 2.84  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0900402  Sterimol/B1: 2.29301  Sterimol/B2: 3.06031  Sterimol/B3: 4.32606
  Sterimol/B4: 7.00188  Sterimol/L: 15.9626 
 
 Surface and Volume Properties
  Accessible surface: 524.861  Positive charged surface: 272.022  Negative charged surface: 252.839  Volume: 264.75
  Hydrophobic surface: 376.485  Hydrophilic surface: 148.376
 
 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.