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FDA-ZINC00001127

 MMsINC code: MMs01724852
Type: Tautomer
Formula: C11H16ClN5
SMILES:   Clc1ccc(NC(NC(NC(C)C)=N)=N)cc1
InChI:   InChI=1/C11H16ClN5/c1-7(2)15-10(13)17-11(14)16-9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H5,13,14,15,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.09494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.737 g/mol  logS: -3.44695  SlogP: 2.20904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0626202  Sterimol/B1: 2.489  Sterimol/B2: 2.76749  Sterimol/B3: 4.37559
  Sterimol/B4: 6.17965  Sterimol/L: 14.8208 
 
 Surface and Volume Properties
  Accessible surface: 494.945  Positive charged surface: 293.134  Negative charged surface: 201.812  Volume: 238
  Hydrophobic surface: 330.561  Hydrophilic surface: 164.384
 
 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:


MMs01724851
FDA-ZINC00001127