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ASINEX-ZINC04522701

 MMsINC code: MMs00348513
Type: Neutral
Formula: C8H10N4O
SMILES:   O=C(NC(N)=N)c1ccc(N)cc1
InChI:   InChI=1/C8H10N4O/c9-6-3-1-5(2-4-6)7(13)12-8(10)11/h1-4H,9H2,(H4,10,11,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.0571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.195 g/mol  logS: -1.78717  SlogP: -0.10793  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00267704  Sterimol/B1: 2.11606  Sterimol/B2: 2.14521  Sterimol/B3: 2.48893
  Sterimol/B4: 5.07737  Sterimol/L: 12.4146 
 
 Surface and Volume Properties
  Accessible surface: 371.727  Positive charged surface: 237.069  Negative charged surface: 134.658  Volume: 165.125
  Hydrophobic surface: 147.11  Hydrophilic surface: 224.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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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Ions/Tautomers related molecules


MMs00348514
ASINEX-ZINC04522701