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IBS-ZINC03946747

 MMsINC code: MMs01872441
Type: Neutral
Formula: C10H8ClN5O
SMILES:   Clc1cc(ccc1)\C=N\NC1=NC(=O)NN=C1
InChI:   InChI=1/C10H8ClN5O/c11-8-3-1-2-7(4-8)5-12-15-9-6-13-16-10(17)14-9/h1-6H,(H2,14,15,16,17)/b12-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.2248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.661 g/mol  logS: -3.21592  SlogP: 1.371  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.63707e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09765  Sterimol/B3: 3.2357
  Sterimol/B4: 5.88369  Sterimol/L: 14.1226 
 
 Surface and Volume Properties
  Accessible surface: 446.757  Positive charged surface: 228.567  Negative charged surface: 218.19  Volume: 211
  Hydrophobic surface: 247.363  Hydrophilic surface: 199.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.