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OTAVA-ZINC05375228

MMsINC code: MMs02595192

Type: Neutral
Formula: C12H9Cl2N3O
SMILES:   Clc1cnccc1NC(=O)Nc1cc(Cl)ccc1
InChI:   InChI=1/C12H9Cl2N3O/c13-8-2-1-3-9(6-8)16-12(18)17-11-4-5-15-7-10(11)14/h1-7H,(H2,15,16,17,18)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=56.1508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.13 g/mol  logS: -3.46249  SlogP: 4.0324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0427168  Sterimol/B1: 2.3512  Sterimol/B2: 2.75362  Sterimol/B3: 4.20463
  Sterimol/B4: 5.78764  Sterimol/L: 15.2766 
 
 Surface and Volume Properties
  Accessible surface: 472.207  Positive charged surface: 238.095  Negative charged surface: 234.112  Volume: 235.375
  Hydrophobic surface: 405.819  Hydrophilic surface: 66.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.