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CHEMSTAR-ZINC04046776

 MMsINC code: MMs01089946
Type: Tautomer
Formula: C8H11N5
SMILES:   Nc1cc(cc(c1)C(N)=N)C(N)=N
InChI:   InChI=1/C8H11N5/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3H,9H2,(H3,10,11)(H3,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.6918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.211 g/mol  logS: -2.01152  SlogP: -0.16306  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.54302e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09791  Sterimol/B3: 3.41558
  Sterimol/B4: 6.11531  Sterimol/L: 11.6342 
 
 Surface and Volume Properties
  Accessible surface: 363.114  Positive charged surface: 236.657  Negative charged surface: 126.457  Volume: 170.375
  Hydrophobic surface: 79.3946  Hydrophilic surface: 283.7194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 2  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:


MMs01089945
CHEMSTAR-ZINC04046776