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OAKWOOD-ZINC01458853

 MMsINC code: MMs02543203
Type: Tautomer
Formula: C8H10ClN3
SMILES:   Clc1ccccc1CNC(N)=N
InChI:   InChI=1/C8H10ClN3/c9-7-4-2-1-3-6(7)5-12-8(10)11/h1-4H,5H2,(H4,10,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-18.3035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.642 g/mol  logS: -2.41327  SlogP: 1.58947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118021  Sterimol/B1: 2.58053  Sterimol/B2: 3.20574  Sterimol/B3: 3.41447
  Sterimol/B4: 5.60721  Sterimol/L: 11.776 
 
 Surface and Volume Properties
  Accessible surface: 374.958  Positive charged surface: 203.167  Negative charged surface: 171.791  Volume: 170.875
  Hydrophobic surface: 234.517  Hydrophilic surface: 140.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 1  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:


MMs02543202
OAKWOOD-ZINC01458853