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PUBCHEM-ZINC06378887

 MMsINC code: MMs03692178
Type: Ionized
Formula: C12H19N4O3+
SMILES:   OC=1N(CC=C)C(=O)NC(=O)C=1\C=N\CC[NH+](C)C
InChI:   InChI=1/C12H18N4O3/c1-4-6-16-11(18)9(10(17)14-12(16)19)8-13-5-7-15(2)3/h4,8,18H,1,5-7H2,2-3H3,(H,14,17,19)/p+1/b13-8+

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Potential Energy
Epot(MMFF94)=2.34079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.309 g/mol  logS: -0.77699  SlogP: -1.2909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0321033  Sterimol/B1: 2.56446  Sterimol/B2: 2.73908  Sterimol/B3: 3.49741
  Sterimol/B4: 6.4938  Sterimol/L: 16.0163 
 
 Surface and Volume Properties
  Accessible surface: 519.864  Positive charged surface: 399.487  Negative charged surface: 120.377  Volume: 261.875
  Hydrophobic surface: 260.631  Hydrophilic surface: 259.233
 
 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:


MMs03692177
PUBCHEM-ZINC06378887