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NANOSIN-ZINC01881847

 MMsINC code: MMs02199569
Type: Ionized
Formula: C16H12Cl2N2O2
SMILES:   Clc1cc2n(c([n+](c2cc1Cl)CC(=O)[O-])C)-c1ccccc1
InChI:   InChI=1/C16H12Cl2N2O2/c1-10-19(9-16(21)22)14-7-12(17)13(18)8-15(14)20(10)11-5-3-2-4-6-11/h2-8H,9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.2847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.19 g/mol  logS: -5.10923  SlogP: 2.54952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0836283  Sterimol/B1: 2.29021  Sterimol/B2: 2.40738  Sterimol/B3: 3.9838
  Sterimol/B4: 9.52957  Sterimol/L: 13.1787 
 
 Surface and Volume Properties
  Accessible surface: 525.405  Positive charged surface: 223.366  Negative charged surface: 302.039  Volume: 292.75
  Hydrophobic surface: 421.624  Hydrophilic surface: 103.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 2
  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:


MMs02199568
NANOSIN-ZINC01881847