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PUBCHEM-ZINC02020678

 MMsINC code: MMs02855977
Type: Ionized
Formula: C13H23N4O3+
SMILES:   O=C1N(C)C(=O)N(C)C(C)=C1NC(=O)C([NH+](C)C)CC
InChI:   InChI=1/C13H22N4O3/c1-7-9(15(3)4)11(18)14-10-8(2)16(5)13(20)17(6)12(10)19/h9H,7H2,1-6H3,(H,14,18)/p+1/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=48.3764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.352 g/mol  logS: -1.14783  SlogP: -1.219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126218  Sterimol/B1: 2.54884  Sterimol/B2: 3.17619  Sterimol/B3: 5.99579
  Sterimol/B4: 6.57552  Sterimol/L: 13.5447 
 
 Surface and Volume Properties
  Accessible surface: 526.14  Positive charged surface: 427.421  Negative charged surface: 98.7187  Volume: 281.875
  Hydrophobic surface: 382.109  Hydrophilic surface: 144.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02855976
PUBCHEM-ZINC02020678