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PUBCHEM-ZINC05829141

 MMsINC code: MMs03404372
Type: Neutral
Formula: C13H18N5O3+
SMILES:   O=C1NC(=O)NC(=O)C1/C(=N/CCC[n+]1cc[nH]c1)/CC
InChI:   InChI=1/C13H17N5O3/c1-2-9(10-11(19)16-13(21)17-12(10)20)15-4-3-6-18-7-5-14-8-18/h5,7-8,10H,2-4,6H2,1H3,(H2,16,17,19,20,21)/p+1/b15-9+

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Potential Energy
Epot(MMFF94)=6.98854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.319 g/mol  logS: -1.38947  SlogP: -0.2081  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130961  Sterimol/B1: 2.31723  Sterimol/B2: 3.84589  Sterimol/B3: 4.25413
  Sterimol/B4: 8.75448  Sterimol/L: 13.4422 
 
 Surface and Volume Properties
  Accessible surface: 527.414  Positive charged surface: 395.565  Negative charged surface: 131.848  Volume: 269
  Hydrophobic surface: 217.118  Hydrophilic surface: 310.296
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  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


MMs03404373
PUBCHEM-ZINC05829141