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ENAMINE-ZINC04257426

 MMsINC code: MMs01537488
Type: Neutral
Formula: C19H12ClN3O
SMILES:   Clc1ccc(NC(=O)c2c3nc4c(nc3ccc2)cccc4)cc1
InChI:   InChI=1/C19H12ClN3O/c20-12-8-10-13(11-9-12)21-19(24)14-4-3-7-17-18(14)23-16-6-2-1-5-15(16)22-17/h1-11H,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.778 g/mol  logS: -5.20384  SlogP: 4.6887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0119915  Sterimol/B1: 2.54662  Sterimol/B2: 2.93079  Sterimol/B3: 3.44132
  Sterimol/B4: 7.9913  Sterimol/L: 17.098 
 
 Surface and Volume Properties
  Accessible surface: 560.611  Positive charged surface: 269.351  Negative charged surface: 291.26  Volume: 300
  Hydrophobic surface: 487.104  Hydrophilic surface: 73.507
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.