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PUBCHEM-ZINC02016155

 MMsINC code: MMs02852266
Type: Neutral
Formula: C12H19N3O2
SMILES:   O(CC)c1cc(ccc1OCC)CNC(N)=N
InChI:   InChI=1/C12H19N3O2/c1-3-16-10-6-5-9(8-15-12(13)14)7-11(10)17-4-2/h5-7H,3-4,8H2,1-2H3,(H4,13,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.47498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.303 g/mol  logS: -2.43416  SlogP: 1.73347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0754752  Sterimol/B1: 2.46781  Sterimol/B2: 3.25921  Sterimol/B3: 3.45103
  Sterimol/B4: 8.35904  Sterimol/L: 14.6916 
 
 Surface and Volume Properties
  Accessible surface: 516.943  Positive charged surface: 379.258  Negative charged surface: 137.685  Volume: 240.75
  Hydrophobic surface: 310.746  Hydrophilic surface: 206.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02852267
PUBCHEM-ZINC02016155