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APOLLO-ZINC00088731

 MMsINC code: MMs00042562
Type: Tautomer
Formula: C8H9ClFN5
SMILES:   Clc1cc(NC(NC(N)=N)=N)ccc1F
InChI:   InChI=1/C8H9ClFN5/c9-5-3-4(1-2-6(5)10)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)=5.29393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.646 g/mol  logS: -3.1935  SlogP: 1.30884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293775  Sterimol/B1: 2.2892  Sterimol/B2: 2.51779  Sterimol/B3: 3.07141
  Sterimol/B4: 6.35039  Sterimol/L: 13.1585 
 
 Surface and Volume Properties
  Accessible surface: 411.078  Positive charged surface: 217.163  Negative charged surface: 193.914  Volume: 189.125
  Hydrophobic surface: 215.445  Hydrophilic surface: 195.633
 
 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:


MMs00042561
APOLLO-ZINC00088731