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PUBCHEM-ZINC04665043

 MMsINC code: MMs03149919
Type: Neutral
Formula: C15H13ClN6
SMILES:   Clc1cc(N=Nc2c(n(nc2N)-c2ccccc2)N)ccc1
InChI:   InChI=1/C15H13ClN6/c16-10-5-4-6-11(9-10)19-20-13-14(17)21-22(15(13)18)12-7-2-1-3-8-12/h1-9H,18H2,(H2,17,21)/b20-19+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.3327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.764 g/mol  logS: -4.23016  SlogP: 4.1055  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0104088  Sterimol/B1: 2.64752  Sterimol/B2: 2.7157  Sterimol/B3: 4.91192
  Sterimol/B4: 5.55219  Sterimol/L: 17.4109 
 
 Surface and Volume Properties
  Accessible surface: 550.687  Positive charged surface: 269.626  Negative charged surface: 281.061  Volume: 283
  Hydrophobic surface: 431.651  Hydrophilic surface: 119.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.