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ACROSORGANICS-ZINC00105171

 MMsINC code: MMs00003982
Type: Neutral
Formula: C8H9N3O
SMILES:   O=C(N)c1ccc(cc1)C(N)=N
InChI:   InChI=1/C8H9N3O/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H3,9,10)(H2,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.0292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.18 g/mol  logS: -2.08988  SlogP: 0.06957  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.37884e-06  Sterimol/B1: 2.09679  Sterimol/B2: 2.10281  Sterimol/B3: 3.51932
  Sterimol/B4: 3.88575  Sterimol/L: 11.6305 
 
 Surface and Volume Properties
  Accessible surface: 335.521  Positive charged surface: 190.92  Negative charged surface: 144.601  Volume: 154.25
  Hydrophobic surface: 123.284  Hydrophilic surface: 212.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00003983
ACROSORGANICS-ZINC00105171