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CHEMDIV-ZINC00073580

 MMsINC code: MMs00830759
Type: Tautomer
Formula: C16H13N5S
SMILES:   s1cc(nc1Nc1ccccc1)-c1n2C=CC=Nc2nc1C
InChI:   InChI=1/C16H13N5S/c1-11-14(21-9-5-8-17-15(21)18-11)13-10-22-16(20-13)19-12-6-3-2-4-7-12/h2-10H,1H3,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.7302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.381 g/mol  logS: -4.83216  SlogP: 4.24522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370018  Sterimol/B1: 2.20944  Sterimol/B2: 2.76496  Sterimol/B3: 3.95568
  Sterimol/B4: 7.56391  Sterimol/L: 17.0289 
 
 Surface and Volume Properties
  Accessible surface: 527.64  Positive charged surface: 298.21  Negative charged surface: 229.43  Volume: 282.625
  Hydrophobic surface: 408.777  Hydrophilic surface: 118.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00830758
CHEMDIV-ZINC00073580