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MAYBRIDGE-ZINC00073041

 MMsINC code: MMs02127634
Type: Tautomer
Formula: C9H9ClF3N5
SMILES:   Clc1ccc(cc1NC(NC(N)=N)=N)C(F)(F)F
InChI:   InChI=1/C9H9ClF3N5/c10-5-2-1-4(9(11,12)13)3-6(5)17-8(16)18-7(14)15/h1-3H,(H6,14,15,16,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.5943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.653 g/mol  logS: -3.95507  SlogP: 2.50004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0356409  Sterimol/B1: 2.87645  Sterimol/B2: 3.1475  Sterimol/B3: 4.71118
  Sterimol/B4: 5.32075  Sterimol/L: 13.0886 
 
 Surface and Volume Properties
  Accessible surface: 440.839  Positive charged surface: 192.828  Negative charged surface: 248.011  Volume: 211.75
  Hydrophobic surface: 156.556  Hydrophilic surface: 284.283
 
 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:


MMs02127633
MAYBRIDGE-ZINC00073041