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CHEMBRIDGE-ZINC01016501

 MMsINC code: MMs00652065
Type: Tautomer
Formula: C16H11N7S
SMILES:   S1c2n(N=C1c1ncccc1)c(nn2)Cn1c2c(nc1)cccc2
InChI:   InChI=1/C16H11N7S/c1-2-7-13-11(5-1)18-10-22(13)9-14-19-20-16-23(14)21-15(24-16)12-6-3-4-8-17-12/h1-8,10H,9H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.379 g/mol  logS: -4.22377  SlogP: 2.6531  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0722069  Sterimol/B1: 2.4959  Sterimol/B2: 2.987  Sterimol/B3: 4.12043
  Sterimol/B4: 8.99491  Sterimol/L: 14.2675 
 
 Surface and Volume Properties
  Accessible surface: 536.643  Positive charged surface: 293.015  Negative charged surface: 243.628  Volume: 295.75
  Hydrophobic surface: 402.716  Hydrophilic surface: 133.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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:


MMs00652064
CHEMBRIDGE-ZINC01016501