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NCID-ZINC01628378

 MMsINC code: MMs02274219
Type: Tautomer
Formula: C11H10N6
SMILES:   [nH]1c2nc(nc(N)c2nc1)-c1ccc(N)cc1
InChI:   InChI=1/C11H10N6/c12-7-3-1-6(2-4-7)10-16-9(13)8-11(17-10)15-5-14-8/h1-5H,12H2,(H3,13,14,15,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.6219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.243 g/mol  logS: -3.91062  SlogP: 1.1843  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.30922e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09885  Sterimol/B3: 3.57512
  Sterimol/B4: 5.41226  Sterimol/L: 14.2471 
 
 Surface and Volume Properties
  Accessible surface: 426.621  Positive charged surface: 306.697  Negative charged surface: 114.389  Volume: 207.25
  Hydrophobic surface: 219.949  Hydrophilic surface: 206.672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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:


MMs02274218
NCID-ZINC01628378