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CHEMDIV-ZINC06769680

 MMsINC code: MMs01018615
Type: Neutral
Formula: C15H12ClN3O2
SMILES:   Clc1ccccc1-n1nc(c2c1nc(cc2C(O)=O)C)C
InChI:   InChI=1/C15H12ClN3O2/c1-8-7-10(15(20)21)13-9(2)18-19(14(13)17-8)12-6-4-3-5-11(12)16/h3-7H,1-2H3,(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.7902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.733 g/mol  logS: -4.69486  SlogP: 3.38894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0557457  Sterimol/B1: 1.969  Sterimol/B2: 3.29289  Sterimol/B3: 3.44777
  Sterimol/B4: 9.1272  Sterimol/L: 14.5164 
 
 Surface and Volume Properties
  Accessible surface: 505.345  Positive charged surface: 268.057  Negative charged surface: 232.171  Volume: 266.875
  Hydrophobic surface: 414.34  Hydrophilic surface: 91.005
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01018616
CHEMDIV-ZINC06769680