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CHEMSTAR-ZINC04013651

 MMsINC code: MMs01086261
Type: Ionized
Formula: C12H7ClN3O2-
SMILES:   Clc1cc2c([nH]cc2-c2[nH]nc(c2)C(=O)[O-])cc1
InChI:   InChI=1/C12H8ClN3O2/c13-6-1-2-9-7(3-6)8(5-14-9)10-4-11(12(17)18)16-15-10/h1-5,14H,(H,15,16)(H,17,18)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.66 g/mol  logS: -3.62306  SlogP: 1.5749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0191707  Sterimol/B1: 2.49213  Sterimol/B2: 2.91118  Sterimol/B3: 4.69562
  Sterimol/B4: 4.99334  Sterimol/L: 14.0662 
 
 Surface and Volume Properties
  Accessible surface: 439.252  Positive charged surface: 170.041  Negative charged surface: 265.018  Volume: 216.25
  Hydrophobic surface: 251.344  Hydrophilic surface: 187.908
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs01086260
CHEMSTAR-ZINC04013651