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PUBCHEM-ZINC05997743

 MMsINC code: MMs03481761
Type: Neutral
Formula: C10H17N4O3+
SMILES:   OC(=O)C(NC(=O)NCCC[n+]1cc[nH]c1)C
InChI:   InChI=1/C10H16N4O3/c1-8(9(15)16)13-10(17)12-3-2-5-14-6-4-11-7-14/h4,6-8H,2-3,5H2,1H3,(H3,12,13,15,16,17)/p+1/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=3.90875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.271 g/mol  logS: -0.39733  SlogP: -0.269  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0454055  Sterimol/B1: 2.30393  Sterimol/B2: 2.82134  Sterimol/B3: 3.86067
  Sterimol/B4: 5.1398  Sterimol/L: 16.6094 
 
 Surface and Volume Properties
  Accessible surface: 493.36  Positive charged surface: 397.795  Negative charged surface: 95.5655  Volume: 230
  Hydrophobic surface: 212.598  Hydrophilic surface: 280.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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


MMs03481762
PUBCHEM-ZINC05997743