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CHEMDIV-ZINC06753088

 MMsINC code: MMs01016258
Type: Tautomer
Formula: C16H17ClN6
SMILES:   Clc1cc(N2CCN(CC2)c2ncnc3[nH]cnc23)c(cc1)C
InChI:   InChI=1/C16H17ClN6/c1-11-2-3-12(17)8-13(11)22-4-6-23(7-5-22)16-14-15(19-9-18-14)20-10-21-16/h2-3,8-10H,4-7H2,1H3,(H,18,19,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.807 g/mol  logS: -4.47596  SlogP: 2.64132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0970974  Sterimol/B1: 2.33559  Sterimol/B2: 2.89793  Sterimol/B3: 5.80815
  Sterimol/B4: 6.44733  Sterimol/L: 15.9047 
 
 Surface and Volume Properties
  Accessible surface: 550.333  Positive charged surface: 383.588  Negative charged surface: 166.745  Volume: 301
  Hydrophobic surface: 427.069  Hydrophilic surface: 123.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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:


MMs01016257
CHEMDIV-ZINC06753088