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CHEMBRIDGE-ZINC00235180

 MMsINC code: MMs00597183
Type: Neutral
Formula: C9H13N3O
SMILES:   O(C)c1ccccc1CNC(N)=N
InChI:   InChI=1/C9H13N3O/c1-13-8-5-3-2-4-7(8)6-12-9(10)11/h2-5H,6H2,1H3,(H4,10,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-6.66345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.223 g/mol  logS: -1.72936  SlogP: 0.94467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121892  Sterimol/B1: 2.43867  Sterimol/B2: 2.68825  Sterimol/B3: 3.91415
  Sterimol/B4: 7.39566  Sterimol/L: 11.6442 
 
 Surface and Volume Properties
  Accessible surface: 400.434  Positive charged surface: 287.261  Negative charged surface: 113.173  Volume: 181.625
  Hydrophobic surface: 255.373  Hydrophilic surface: 145.061
 
 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


MMs00597184
CHEMBRIDGE-ZINC00235180