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PUBCHEM-ZINC02611577

 MMsINC code: MMs02907034
Type: Ionized
Formula: C13H21N4O4+
SMILES:   O=C1NC(=O)N(CCOC)C(NC(=O)C[NH+]2CCCC2)=C1
InChI:   InChI=1/C13H20N4O4/c1-21-7-6-17-10(8-11(18)15-13(17)20)14-12(19)9-16-4-2-3-5-16/h8H,2-7,9H2,1H3,(H,14,19)(H,15,18,20)/p+1

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Potential Energy
Epot(MMFF94)=21.7862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.335 g/mol  logS: -1.40291  SlogP: -2.1791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0851879  Sterimol/B1: 2.46258  Sterimol/B2: 2.63531  Sterimol/B3: 4.62756
  Sterimol/B4: 8.35969  Sterimol/L: 14.8885 
 
 Surface and Volume Properties
  Accessible surface: 545.152  Positive charged surface: 424.406  Negative charged surface: 120.746  Volume: 280.75
  Hydrophobic surface: 361.306  Hydrophilic surface: 183.846
 
 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:


MMs02907033
PUBCHEM-ZINC02611577