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ASINEX-ZINC04388649

 MMsINC code: MMs00332295
Type: Neutral
Formula: C17H19ClN6O
SMILES:   Clc1ccccc1Cn1nnc2c1nc(nc2NCC1OCCC1)C
InChI:   InChI=1/C17H19ClN6O/c1-11-20-16(19-9-13-6-4-8-25-13)15-17(21-11)24(23-22-15)10-12-5-2-3-7-14(12)18/h2-3,5,7,13H,4,6,8-10H2,1H3,(H,19,20,21)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.1948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.833 g/mol  logS: -4.01525  SlogP: 3.08872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0781188  Sterimol/B1: 2.02328  Sterimol/B2: 3.94387  Sterimol/B3: 4.34919
  Sterimol/B4: 8.17707  Sterimol/L: 17.1133 
 
 Surface and Volume Properties
  Accessible surface: 603.761  Positive charged surface: 401.498  Negative charged surface: 202.263  Volume: 327.25
  Hydrophobic surface: 489.79  Hydrophilic surface: 113.971
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.