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PUBCHEM-ZINC02611576

 MMsINC code: MMs02907032
Type: Ionized
Formula: C13H23N4O4+
SMILES:   O=C1NC(=O)N(CCOC)C(NC(=O)C[NH+](CC)CC)=C1
InChI:   InChI=1/C13H22N4O4/c1-4-16(5-2)9-12(19)14-10-8-11(18)15-13(20)17(10)6-7-21-3/h8H,4-7,9H2,1-3H3,(H,14,19)(H,15,18,20)/p+1

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Potential Energy
Epot(MMFF94)=8.37818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.351 g/mol  logS: -1.50495  SlogP: -1.9331  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107617  Sterimol/B1: 2.28741  Sterimol/B2: 3.0969  Sterimol/B3: 5.26903
  Sterimol/B4: 7.52525  Sterimol/L: 14.2574 
 
 Surface and Volume Properties
  Accessible surface: 566.849  Positive charged surface: 427.289  Negative charged surface: 139.56  Volume: 292.625
  Hydrophobic surface: 356.924  Hydrophilic surface: 209.925
 
 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:


MMs02907031
PUBCHEM-ZINC02611576