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NCID-ZINC01667751

 MMsINC code: MMs02303885
Type: Neutral
Formula: C8H13N3O2
SMILES:   O(CC)c1nc(OCC)ncc1N
InChI:   InChI=1/C8H13N3O2/c1-3-12-7-6(9)5-10-8(11-7)13-4-2/h5H,3-4,9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.4847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.211 g/mol  logS: -1.6768  SlogP: 0.8562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254127  Sterimol/B1: 2.37494  Sterimol/B2: 2.37575  Sterimol/B3: 2.56985
  Sterimol/B4: 6.82298  Sterimol/L: 13.0176 
 
 Surface and Volume Properties
  Accessible surface: 412.661  Positive charged surface: 336.33  Negative charged surface: 76.3305  Volume: 179.125
  Hydrophobic surface: 263.511  Hydrophilic surface: 149.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.