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CHEMDIV-ZINC06748945

 MMsINC code: MMs01011336
Type: Neutral
Formula: C20H14ClN3O2
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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.75 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.804 g/mol  logS: -7.61449  SlogP: 4.95192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0198542  Sterimol/B1: 2.8986  Sterimol/B2: 3.17355  Sterimol/B3: 4.56254
  Sterimol/B4: 5.29948  Sterimol/L: 18.9195 
 
 Surface and Volume Properties
  Accessible surface: 583.06  Positive charged surface: 288.136  Negative charged surface: 285.015  Volume: 326.25
  Hydrophobic surface: 427.057  Hydrophilic surface: 156.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs01011337
CHEMDIV-ZINC06748945