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IBS-ZINC00573337

MMsINC code: MMs01755325

Type: Neutral
Formula: C14H9ClN2O
SMILES:   Clc1cc2NC(=O)/C(/c2cc1)=C\c1cccnc1
InChI:   InChI=1/C14H9ClN2O/c15-10-3-4-11-12(14(18)17-13(11)7-10)6-9-2-1-5-16-8-9/h1-8H,(H,17,18)/b12-6-

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=75.4208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.692 g/mol  logS: -3.46883  SlogP: 3.2277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0270167  Sterimol/B1: 2.11832  Sterimol/B2: 3.29864  Sterimol/B3: 3.38945
  Sterimol/B4: 4.69629  Sterimol/L: 15.5447 
 
 Surface and Volume Properties
  Accessible surface: 447.929  Positive charged surface: 247.65  Negative charged surface: 200.279  Volume: 229
  Hydrophobic surface: 370.401  Hydrophilic surface: 77.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.