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TIMTEC-ZINC00052407

 MMsINC code: MMs03945343
Type: Neutral
Formula: C8H12N3O2+
SMILES:   O=C(Nc1[nH]c([n+](c1)C(=O)C)C)C
InChI:   InChI=1/C8H11N3O2/c1-5-9-8(10-6(2)12)4-11(5)7(3)13/h4H,1-3H3,(H,10,12)/p+1

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Potential Energy
Epot(MMFF94)=16.7717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.203 g/mol  logS: -0.76639  SlogP: 0.22912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254806  Sterimol/B1: 2.37931  Sterimol/B2: 2.43601  Sterimol/B3: 2.51188
  Sterimol/B4: 6.4178  Sterimol/L: 11.5816 
 
 Surface and Volume Properties
  Accessible surface: 384.215  Positive charged surface: 261.881  Negative charged surface: 122.334  Volume: 171.75
  Hydrophobic surface: 236.457  Hydrophilic surface: 147.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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.