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ASINEX-ZINC00809919

MMsINC code: MMs00174758

Type: Tautomer
Formula: C18H18N4
SMILES:   [nH]1c2c(nc1CCc1[nH]c3c(n1)cc(cc3)C)cc(cc2)C
InChI:   InChI=1/C18H18N4/c1-11-3-5-13-15(9-11)21-17(19-13)7-8-18-20-14-6-4-12(2)10-16(14)22-18/h3-6,9-10H,7-8H2,1-2H3,(H,19,21)(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=42.9539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.37 g/mol  logS: -4.70016  SlogP: 3.84118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037675  Sterimol/B1: 2.26631  Sterimol/B2: 2.4352  Sterimol/B3: 3.96257
  Sterimol/B4: 4.75101  Sterimol/L: 19.4127 
 
 Surface and Volume Properties
  Accessible surface: 581.524  Positive charged surface: 378.982  Negative charged surface: 202.543  Volume: 290.5
  Hydrophobic surface: 493.437  Hydrophilic surface: 88.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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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MMs00174757
ASINEX-ZINC00809919