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CHEMDIV-ZINC00266891

 MMsINC code: MMs00848443
Type: Neutral
Formula: C15H11ClN2O2
SMILES:   Clc1cc(-n2c3c(nc2)cc(cc3)C(O)=O)ccc1C
InChI:   InChI=1/C15H11ClN2O2/c1-9-2-4-11(7-12(9)16)18-8-17-13-6-10(15(19)20)3-5-14(13)18/h2-8H,1H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.4542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.718 g/mol  logS: -4.38661  SlogP: 3.68552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0354343  Sterimol/B1: 2.68578  Sterimol/B2: 3.53354  Sterimol/B3: 3.82045
  Sterimol/B4: 5.7604  Sterimol/L: 15.2366 
 
 Surface and Volume Properties
  Accessible surface: 493.403  Positive charged surface: 246.59  Negative charged surface: 246.813  Volume: 255.375
  Hydrophobic surface: 367.469  Hydrophilic surface: 125.934
 
 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


MMs00848444
CHEMDIV-ZINC00266891