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CHEMDIV-ZINC06748956

 MMsINC code: MMs01011358
Type: Neutral
Formula: C20H14ClN3O2
SMILES:   Clc1cc(ccc1)-c1nc2n[nH]c(c2c(c1)C(O)=O)-c1ccc(cc1)C
InChI:   InChI=1/C20H14ClN3O2/c1-11-5-7-12(8-6-11)18-17-15(20(25)26)10-16(22-19(17)24-23-18)13-3-2-4-14(21)9-13/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)=100.876 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: 0.0210954  Sterimol/B1: 2.85502  Sterimol/B2: 3.196  Sterimol/B3: 4.15929
  Sterimol/B4: 6.02682  Sterimol/L: 18.0508 
 
 Surface and Volume Properties
  Accessible surface: 582.566  Positive charged surface: 289.025  Negative charged surface: 283.311  Volume: 327.75
  Hydrophobic surface: 423.472  Hydrophilic surface: 159.094
 
 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


MMs01011359
CHEMDIV-ZINC06748956