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PUBCHEM-ZINC06073444

 MMsINC code: MMs03526187
Type: Ionized
Formula: C10H14N5O4+
SMILES:   OC=1NC(=O)NC(=O)C=1N=NC(=O)C[NH+]1CCCC1
InChI:   InChI=1/C10H13N5O4/c16-6(5-15-3-1-2-4-15)13-14-7-8(17)11-10(19)12-9(7)18/h1-5H2,(H3,11,12,17,18,19)/p+1/b14-13+

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Potential Energy
Epot(MMFF94)=11.9186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.253 g/mol  logS: -1.2945  SlogP: -1.7896  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447055  Sterimol/B1: 2.59542  Sterimol/B2: 3.31177  Sterimol/B3: 4.10501
  Sterimol/B4: 4.78395  Sterimol/L: 15.5706 
 
 Surface and Volume Properties
  Accessible surface: 481.311  Positive charged surface: 326.841  Negative charged surface: 154.47  Volume: 229.75
  Hydrophobic surface: 208.109  Hydrophilic surface: 273.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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:


MMs03526186
PUBCHEM-ZINC06073444