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PUBCHEM-ZINC05668211

 MMsINC code: MMs03340858
Type: Ionized
Formula: C14H22N5O3+
SMILES:   OC=1N(CC=C)C(=O)NC(=O)C=1\C=N\CC[NH+]1CCNCC1
InChI:   InChI=1/C14H21N5O3/c1-2-6-19-13(21)11(12(20)17-14(19)22)10-16-5-9-18-7-3-15-4-8-18/h2,10,15,21H,1,3-9H2,(H,17,20,22)/p+1/b16-10+

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Potential Energy
Epot(MMFF94)=20.2782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.362 g/mol  logS: -0.69277  SlogP: -1.9473  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489737  Sterimol/B1: 2.14414  Sterimol/B2: 2.46081  Sterimol/B3: 4.3872
  Sterimol/B4: 6.70098  Sterimol/L: 17.8737 
 
 Surface and Volume Properties
  Accessible surface: 566.951  Positive charged surface: 437.688  Negative charged surface: 129.262  Volume: 295.875
  Hydrophobic surface: 307.532  Hydrophilic surface: 259.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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:


MMs03340857
PUBCHEM-ZINC05668211