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CHEMDIV-ZINC01576834

 MMsINC code: MMs00867370
Type: Tautomer
Formula: C17H21ClN6
SMILES:   Clc1ccc(-n2ncc3c2ncnc3NCCN(CC)CC)cc1
InChI:   InChI=1/C17H21ClN6/c1-3-23(4-2)10-9-19-16-15-11-22-24(17(15)21-12-20-16)14-7-5-13(18)6-8-14/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,19,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.1893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.85 g/mol  logS: -4.44715  SlogP: 3.2226  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.025749  Sterimol/B1: 2.42588  Sterimol/B2: 3.10192  Sterimol/B3: 3.77582
  Sterimol/B4: 6.04465  Sterimol/L: 19.9928 
 
 Surface and Volume Properties
  Accessible surface: 620.732  Positive charged surface: 409.751  Negative charged surface: 205.936  Volume: 332
  Hydrophobic surface: 495.007  Hydrophilic surface: 125.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00867369
CHEMDIV-ZINC01576834