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AURORAFEINCHEMIE-ZINC06664869

 MMsINC code: MMs00477631
Type: Neutral
Formula: C10H9ClN4
SMILES:   Clc1nnc(-c2ccccc2)c(NN)c1
InChI:   InChI=1/C10H9ClN4/c11-9-6-8(13-12)10(15-14-9)7-4-2-1-3-5-7/h1-6H,12H2,(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.2718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.663 g/mol  logS: -3.2611  SlogP: 2.0826  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0507595  Sterimol/B1: 2.72695  Sterimol/B2: 2.72771  Sterimol/B3: 4.36554
  Sterimol/B4: 4.48777  Sterimol/L: 12.9315 
 
 Surface and Volume Properties
  Accessible surface: 414.644  Positive charged surface: 187.684  Negative charged surface: 222.883  Volume: 195.375
  Hydrophobic surface: 288.162  Hydrophilic surface: 126.482
 
 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: no related molecules available.