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CHEMDIV-ZINC06748958

 MMsINC code: MMs01011362
Type: Neutral
Formula: C21H16ClN3O4
SMILES:   Clc1ccc(cc1)-c1[nH]nc2nc(cc(c12)C(O)=O)-c1ccc(OC)cc1OC
InChI:   InChI=1/C21H16ClN3O4/c1-28-13-7-8-14(17(9-13)29-2)16-10-15(21(26)27)18-19(24-25-20(18)23-16)11-3-5-12(22)6-4-11/h3-10H,1-2H3,(H,26,27)(H,23,24,25)

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Potential Energy
Epot(MMFF94)=133.974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.829 g/mol  logS: -7.24133  SlogP: 4.6607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0199127  Sterimol/B1: 2.85382  Sterimol/B2: 3.02231  Sterimol/B3: 3.31734
  Sterimol/B4: 7.84162  Sterimol/L: 19.8367 
 
 Surface and Volume Properties
  Accessible surface: 638.549  Positive charged surface: 384.143  Negative charged surface: 244.133  Volume: 359
  Hydrophobic surface: 470.605  Hydrophilic surface: 167.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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


MMs01011363
CHEMDIV-ZINC06748958