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NIH-ZINC00426489

 MMsINC code: MMs02521477
Type: Tautomer
Formula: C15H17ClN6
SMILES:   Clc1ccc(-n2ncc3c2ncnc3NCCN(C)C)cc1
InChI:   InChI=1/C15H17ClN6/c1-21(2)8-7-17-14-13-9-20-22(15(13)19-10-18-14)12-5-3-11(16)4-6-12/h3-6,9-10H,7-8H2,1-2H3,(H,17,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.796 g/mol  logS: -3.79273  SlogP: 2.4424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0241359  Sterimol/B1: 2.48989  Sterimol/B2: 3.48744  Sterimol/B3: 3.90906
  Sterimol/B4: 5.41454  Sterimol/L: 19.6989 
 
 Surface and Volume Properties
  Accessible surface: 578.617  Positive charged surface: 399.624  Negative charged surface: 172.752  Volume: 297.25
  Hydrophobic surface: 492.434  Hydrophilic surface: 86.183
 
 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:


MMs02521476
NIH-ZINC00426489