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ALFAAESAR-ZINC00089372

 MMsINC code: MMs00019542
Type: Tautomer
Formula: C8H10ClN5
SMILES:   Clc1ccc(NC(NC(N)=N)=N)cc1
InChI:   InChI=1/C8H10ClN5/c9-5-1-3-6(4-2-5)13-8(12)14-7(10)11/h1-4H,(H6,10,11,12,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.59112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.656 g/mol  logS: -2.89852  SlogP: 1.16974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0483507  Sterimol/B1: 2.32759  Sterimol/B2: 2.46481  Sterimol/B3: 3.19458
  Sterimol/B4: 4.98585  Sterimol/L: 14.0665 
 
 Surface and Volume Properties
  Accessible surface: 407.536  Positive charged surface: 225.527  Negative charged surface: 182.009  Volume: 186.625
  Hydrophobic surface: 211.645  Hydrophilic surface: 195.891
 
 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:


MMs00019541
ALFAAESAR-ZINC00089372