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PUBCHEM-ZINC06594005

 MMsINC code: MMs03812438
Type: Ionized
Formula: C12H21N4O3+
SMILES:   OC=1N(C)C(=O)NC(=O)C=1\C=N\CC[NH+](CC)CC
InChI:   InChI=1/C12H20N4O3/c1-4-16(5-2)7-6-13-8-9-10(17)14-12(19)15(3)11(9)18/h8,18H,4-7H2,1-3H3,(H,14,17,19)/p+1/b13-8+

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Potential Energy
Epot(MMFF94)=1.65451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.325 g/mol  logS: -0.93518  SlogP: -1.0669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0670804  Sterimol/B1: 2.11403  Sterimol/B2: 2.39894  Sterimol/B3: 5.23547
  Sterimol/B4: 5.47284  Sterimol/L: 15.9133 
 
 Surface and Volume Properties
  Accessible surface: 529.367  Positive charged surface: 408.704  Negative charged surface: 120.663  Volume: 266.375
  Hydrophobic surface: 305.121  Hydrophilic surface: 224.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03812437
PUBCHEM-ZINC06594005