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CHEMBRIDGE-ZINC00056263

 MMsINC code: MMs00585160
Type: Neutral
Formula: C9H8ClN5O
SMILES:   Clc1cc2c(N=C(NC2=O)NC(N)=N)cc1
InChI:   InChI=1/C9H8ClN5O/c10-4-1-2-6-5(3-4)7(16)14-9(13-6)15-8(11)12/h1-3H,(H5,11,12,13,14,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-25.4029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.65 g/mol  logS: -3.30224  SlogP: 0.55397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00212264  Sterimol/B1: 2.12996  Sterimol/B2: 2.22344  Sterimol/B3: 3.47538
  Sterimol/B4: 5.45391  Sterimol/L: 13.7878 
 
 Surface and Volume Properties
  Accessible surface: 404.278  Positive charged surface: 209.996  Negative charged surface: 194.283  Volume: 194
  Hydrophobic surface: 185.297  Hydrophilic surface: 218.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs00585161
CHEMBRIDGE-ZINC00056263