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CHEMDIV-ZINC03896534

 MMsINC code: MMs00917999
Type: Tautomer
Formula: C19H18N4S
SMILES:   s1c(ccc1C)-c1nc2n(C=CN=C2)c1Nc1c(cccc1C)C
InChI:   InChI=1/C19H18N4S/c1-12-5-4-6-13(2)17(12)22-19-18(15-8-7-14(3)24-15)21-16-11-20-9-10-23(16)19/h4-11,22H,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.447 g/mol  logS: -4.58761  SlogP: 5.14116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190337  Sterimol/B1: 2.30472  Sterimol/B2: 3.27951  Sterimol/B3: 7.22656
  Sterimol/B4: 7.50815  Sterimol/L: 14.4405 
 
 Surface and Volume Properties
  Accessible surface: 564.736  Positive charged surface: 357.438  Negative charged surface: 207.298  Volume: 323.25
  Hydrophobic surface: 500.119  Hydrophilic surface: 64.617
 
 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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs00917998
CHEMDIV-ZINC03896534