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IBS-ZINC00492569

 MMsINC code: MMs01738654
Type: Tautomer
Formula: C15H10N4
SMILES:   [nH]1c2c(nc1-c1cccnc1)c1c(nccc1)cc2
InChI:   InChI=1/C15H10N4/c1-3-10(9-16-7-1)15-18-13-6-5-12-11(14(13)19-15)4-2-8-17-12/h1-9H,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.9722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.273 g/mol  logS: -3.82064  SlogP: 3.1731  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.62344e-07  Sterimol/B1: 2.09719  Sterimol/B2: 2.09817  Sterimol/B3: 3.08513
  Sterimol/B4: 6.44538  Sterimol/L: 15.3651 
 
 Surface and Volume Properties
  Accessible surface: 456.652  Positive charged surface: 299.344  Negative charged surface: 152.272  Volume: 235
  Hydrophobic surface: 391.023  Hydrophilic surface: 65.629
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs01738653
IBS-ZINC00492569