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COMGENEX-ZINC06800868

MMsINC code: MMs01210172

Type: Neutral
Formula: C14H15ClN2O2
SMILES:   Clc1ccc(-n2nc(C)c(C(O)=O)c2C(C)C)cc1
InChI:   InChI=1/C14H15ClN2O2/c1-8(2)13-12(14(18)19)9(3)16-17(13)11-6-4-10(15)5-7-11/h4-8H,1-3H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=67.9334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.739 g/mol  logS: -3.2728  SlogP: 3.65572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129877  Sterimol/B1: 2.28954  Sterimol/B2: 2.93661  Sterimol/B3: 4.26783
  Sterimol/B4: 7.87368  Sterimol/L: 14.1657 
 
 Surface and Volume Properties
  Accessible surface: 488.819  Positive charged surface: 242.994  Negative charged surface: 245.825  Volume: 256.75
  Hydrophobic surface: 366.083  Hydrophilic surface: 122.736
 
 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


MMs01210173
COMGENEX-ZINC06800868