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ENAMINE-ZINC02622201

MMsINC code: MMs01256134

Type: Neutral
Formula: C15H9ClN4O
SMILES:   Clc1cc(C#N)c(NC(=O)Nc2cc(ccc2)C#N)cc1
InChI:   InChI=1/C15H9ClN4O/c16-12-4-5-14(11(7-12)9-18)20-15(21)19-13-3-1-2-10(6-13)8-17/h1-7H,(H2,19,20,21)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=61.7276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.717 g/mol  logS: -4.6882  SlogP: 3.72737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.017135  Sterimol/B1: 2.26131  Sterimol/B2: 3.07743  Sterimol/B3: 4.35669
  Sterimol/B4: 6.64232  Sterimol/L: 15.4634 
 
 Surface and Volume Properties
  Accessible surface: 525.59  Positive charged surface: 235.709  Negative charged surface: 289.881  Volume: 263.75
  Hydrophobic surface: 318.179  Hydrophilic surface: 207.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.