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AURORAFEINCHEMIE-ZINC03956684

 MMsINC code: MMs00458429
Type: Tautomer
Formula: C12H10N6
SMILES:   [nH]1c2ncnc(N\N=C\c3ccccc3)c2nc1
InChI:   InChI=1/C12H10N6/c1-2-4-9(5-3-1)6-17-18-12-10-11(14-7-13-10)15-8-16-12/h1-8H,(H2,13,14,15,16,18)/b17-6+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.254 g/mol  logS: -3.40523  SlogP: 1.7989  Reactive groups: 0
 
 Topological Properties
  Globularity: 9.17799e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09847  Sterimol/B3: 4.32889
  Sterimol/B4: 4.42947  Sterimol/L: 15.584 
 
 Surface and Volume Properties
  Accessible surface: 465.911  Positive charged surface: 326.61  Negative charged surface: 139.3  Volume: 223.375
  Hydrophobic surface: 305.015  Hydrophilic surface: 160.896
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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:


MMs00458428
AURORAFEINCHEMIE-ZINC03956684