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CHEMBRIDGE-ZINC04477541

 MMsINC code: MMs00770014
Type: Neutral
Formula: C8H8Cl2N2O
SMILES:   Clc1cc(Cl)ccc1/C(=N\O)/CN
InChI:   InChI=1/C8H8Cl2N2O/c9-5-1-2-6(7(10)3-5)8(4-11)12-13/h1-3,13H,4,11H2/b12-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.5212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.071 g/mol  logS: -2.66495  SlogP: 2.1304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0184793  Sterimol/B1: 2.22767  Sterimol/B2: 2.45782  Sterimol/B3: 2.52934
  Sterimol/B4: 6.1251  Sterimol/L: 12.2887 
 
 Surface and Volume Properties
  Accessible surface: 385.227  Positive charged surface: 192.741  Negative charged surface: 192.486  Volume: 180.375
  Hydrophobic surface: 272.275  Hydrophilic surface: 112.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00770015
CHEMBRIDGE-ZINC04477541