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ASINEX-ZINC04340030

 MMsINC code: MMs00326217
Type: Tautomer
Formula: C17H19N5
SMILES:   n1c(nc2c(cccc2)c1NCCN(C)C)-c1cccnc1
InChI:   InChI=1/C17H19N5/c1-22(2)11-10-19-17-14-7-3-4-8-15(14)20-16(21-17)13-6-5-9-18-12-13/h3-9,12H,10-11H2,1-2H3,(H,19,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.6519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.374 g/mol  logS: -3.56755  SlogP: 2.6653  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257477  Sterimol/B1: 2.43701  Sterimol/B2: 3.83311  Sterimol/B3: 6.35645
  Sterimol/B4: 7.40615  Sterimol/L: 14.8899 
 
 Surface and Volume Properties
  Accessible surface: 568.816  Positive charged surface: 417.463  Negative charged surface: 138.874  Volume: 297.75
  Hydrophobic surface: 504.12  Hydrophilic surface: 64.696
 
 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:


MMs00326216
ASINEX-ZINC04340030