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FDA-ZINC00001136

 MMsINC code: MMs01724854
Type: Tautomer
Formula: C11H15Cl2N5
SMILES:   Clc1cc(NC(NC(NC(C)C)=N)=N)ccc1Cl
InChI:   InChI=1/C11H15Cl2N5/c1-6(2)16-10(14)18-11(15)17-7-3-4-8(12)9(13)5-7/h3-6H,1-2H3,(H5,14,15,16,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.2714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.182 g/mol  logS: -4.18124  SlogP: 2.86244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0647273  Sterimol/B1: 2.48224  Sterimol/B2: 3.53344  Sterimol/B3: 4.72305
  Sterimol/B4: 6.14479  Sterimol/L: 14.828 
 
 Surface and Volume Properties
  Accessible surface: 514.339  Positive charged surface: 276.56  Negative charged surface: 237.779  Volume: 254.125
  Hydrophobic surface: 350.148  Hydrophilic surface: 164.191
 
 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:


MMs01724853
FDA-ZINC00001136