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PUBCHEM-ZINC05974313

 MMsINC code: MMs03469975
Type: Neutral
Formula: C8H8ClN5
SMILES:   Clc1cc2[nH]c(nc2cc1)N=C(N)N
InChI:   InChI=1/C8H8ClN5/c9-4-1-2-5-6(3-4)13-8(12-5)14-7(10)11/h1-3H,(H5,10,11,12,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-10.2872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.64 g/mol  logS: -3.49067  SlogP: 1.1212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0646486  Sterimol/B1: 3.04251  Sterimol/B2: 3.16399  Sterimol/B3: 3.24885
  Sterimol/B4: 4.65975  Sterimol/L: 13.3996 
 
 Surface and Volume Properties
  Accessible surface: 395.922  Positive charged surface: 214.304  Negative charged surface: 181.618  Volume: 177.25
  Hydrophobic surface: 195.976  Hydrophilic surface: 199.946
 
 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


MMs03469976
PUBCHEM-ZINC05974313