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CHEMDIV-ZINC03896532

 MMsINC code: MMs00917995
Type: Tautomer
Formula: C18H16N4S
SMILES:   s1cc(cc1)-c1nc2n(C=CN=C2)c1Nc1c(cccc1C)C
InChI:   InChI=1/C18H16N4S/c1-12-4-3-5-13(2)16(12)21-18-17(14-6-9-23-11-14)20-15-10-19-7-8-22(15)18/h3-11,21H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.42 g/mol  logS: -4.30542  SlogP: 4.83274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.258002  Sterimol/B1: 2.37191  Sterimol/B2: 3.12694  Sterimol/B3: 7.09705
  Sterimol/B4: 7.79103  Sterimol/L: 14.3414 
 
 Surface and Volume Properties
  Accessible surface: 532.268  Positive charged surface: 303.217  Negative charged surface: 225.742  Volume: 307.75
  Hydrophobic surface: 466.064  Hydrophilic surface: 66.204
 
 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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Parent related molecule:


MMs00917994
CHEMDIV-ZINC03896532