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ASINEX-ZINC00154053

 MMsINC code: MMs00083064
Type: Neutral
Formula: C7H8N2O
SMILES:   Oc1ccc(cc1)C(N)=N
InChI:   InChI=1/C7H8N2O/c8-7(9)5-1-3-6(10)4-2-5/h1-4,10H,(H3,8,9)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.5882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 136.154 g/mol  logS: -1.47581  SlogP: 0.67627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00666479  Sterimol/B1: 2.12093  Sterimol/B2: 2.18189  Sterimol/B3: 2.46569
  Sterimol/B4: 4.99025  Sterimol/L: 10.4249 
 
 Surface and Volume Properties
  Accessible surface: 307.484  Positive charged surface: 179.579  Negative charged surface: 127.905  Volume: 131
  Hydrophobic surface: 144.677  Hydrophilic surface: 162.807
 
 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


MMs00083065
ASINEX-ZINC00154053