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APOLLO-ZINC00089404

 MMsINC code: MMs00042574
Type: Tautomer
Formula: C8H9Cl2N5
SMILES:   Clc1ccc(Cl)cc1NC(NC(N)=N)=N
InChI:   InChI=1/C8H9Cl2N5/c9-4-1-2-5(10)6(3-4)14-8(13)15-7(11)12/h1-3H,(H6,11,12,13,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.55948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.101 g/mol  logS: -3.63281  SlogP: 1.82314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117808  Sterimol/B1: 3.20595  Sterimol/B2: 3.69801  Sterimol/B3: 3.89064
  Sterimol/B4: 4.4233  Sterimol/L: 13.0286 
 
 Surface and Volume Properties
  Accessible surface: 425.846  Positive charged surface: 207.154  Negative charged surface: 218.692  Volume: 200.875
  Hydrophobic surface: 237.068  Hydrophilic surface: 188.778
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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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Parent related molecule:


MMs00042573
APOLLO-ZINC00089404