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KEYORGANICS-ZINC01402339

 MMsINC code: MMs02107381
Type: Tautomer
Formula: C12H10N4
SMILES:   [nH]1nc(cc1)-c1ccc(-n2ccnc2)cc1
InChI:   InChI=1/C12H10N4/c1-3-11(16-8-7-13-9-16)4-2-10(1)12-5-6-14-15-12/h1-9H,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.3131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.24 g/mol  logS: -2.53819  SlogP: 2.2624  Reactive groups: 0
 
 Topological Properties
  Globularity: 6.53543e-07  Sterimol/B1: 2.09836  Sterimol/B2: 2.10168  Sterimol/B3: 2.42354
  Sterimol/B4: 4.84743  Sterimol/L: 14.5882 
 
 Surface and Volume Properties
  Accessible surface: 410.985  Positive charged surface: 239.565  Negative charged surface: 171.42  Volume: 203.5
  Hydrophobic surface: 282.426  Hydrophilic surface: 128.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02107380
KEYORGANICS-ZINC01402339