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IBS-ZINC02214415

 MMsINC code: MMs01805072
Type: Neutral
Formula: C17H14ClN3O2
SMILES:   Clc1cccc(NC(=O)c2n[nH]c(c2)-c2ccccc2O)c1C
InChI:   InChI=1/C17H14ClN3O2/c1-10-12(18)6-4-7-13(10)19-17(23)15-9-14(20-21-15)11-5-2-3-8-16(11)22/h2-9,22H,1H3,(H,19,23)(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.5838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.771 g/mol  logS: -4.87182  SlogP: 3.99642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0336497  Sterimol/B1: 2.23163  Sterimol/B2: 2.42977  Sterimol/B3: 4.18521
  Sterimol/B4: 6.34358  Sterimol/L: 18.242 
 
 Surface and Volume Properties
  Accessible surface: 555.079  Positive charged surface: 282.476  Negative charged surface: 272.603  Volume: 296.125
  Hydrophobic surface: 428.8  Hydrophilic surface: 126.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.