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IBS-ZINC00506705

MMsINC code: MMs01742539

Type: Tautomer
Formula: C19H18N4
SMILES:   [nH]1cc(c2c1cccc2)\C=N\c1nc2c(n1C(C)C)cccc2
InChI:   InChI=1/C19H18N4/c1-13(2)23-18-10-6-5-9-17(18)22-19(23)21-12-14-11-20-16-8-4-3-7-15(14)16/h3-13,20H,1-2H3/b21-12+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=48.5264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.381 g/mol  logS: -5.16939  SlogP: 4.9446  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0332227  Sterimol/B1: 2.372  Sterimol/B2: 2.52447  Sterimol/B3: 4.87589
  Sterimol/B4: 7.4547  Sterimol/L: 16.1831 
 
 Surface and Volume Properties
  Accessible surface: 545.949  Positive charged surface: 316.793  Negative charged surface: 223.618  Volume: 310.375
  Hydrophobic surface: 416.992  Hydrophilic surface: 128.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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MMs01742538
IBS-ZINC00506705