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CHEMDIV-ZINC06748945

MMsINC code: MMs01011337

Type: Ionized
Formula: C20H13ClN3O2-
SMILES:   Clc1ccc(cc1)-c1[nH]nc2nc(cc(c12)C(=O)[O-])-c1ccc(cc1)C
InChI:   InChI=1/C20H14ClN3O2/c1-11-2-4-12(5-3-11)16-10-15(20(25)26)17-18(23-24-19(17)22-16)13-6-8-14(21)9-7-13/h2-10H,1H3,(H,25,26)(H,22,23,24)/p-1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=77.1151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.796 g/mol  logS: -7.87494  SlogP: 3.61722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389856  Sterimol/B1: 3.43815  Sterimol/B2: 3.5413  Sterimol/B3: 4.4855
  Sterimol/B4: 4.95834  Sterimol/L: 19.2468 
 
 Surface and Volume Properties
  Accessible surface: 591.623  Positive charged surface: 266.909  Negative charged surface: 316.025  Volume: 325.75
  Hydrophobic surface: 438.186  Hydrophilic surface: 153.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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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MMs01011336
CHEMDIV-ZINC06748945