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ASINEX-ZINC00298435

 MMsINC code: MMs00112826
Type: Neutral
Formula: C14H9Cl2N3O
SMILES:   Clc1cc(Cl)cc(\C=N\c2cc3c([nH]nc3)cc2)c1O
InChI:   InChI=1/C14H9Cl2N3O/c15-10-3-9(14(20)12(16)5-10)6-17-11-1-2-13-8(4-11)7-18-19-13/h1-7,20H,(H,18,19)/b17-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.7427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.152 g/mol  logS: -4.69897  SlogP: 4.3259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.02603  Sterimol/B1: 2.41218  Sterimol/B2: 3.02603  Sterimol/B3: 3.77841
  Sterimol/B4: 5.93494  Sterimol/L: 15.5012 
 
 Surface and Volume Properties
  Accessible surface: 506.86  Positive charged surface: 238.78  Negative charged surface: 262.269  Volume: 258
  Hydrophobic surface: 402.654  Hydrophilic surface: 104.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.