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PUBCHEM-ZINC05997743

 MMsINC code: MMs03481762
Type: Ionized
Formula: C10H16N4O3
SMILES:   O=C([O-])C(NC(=O)NCCC[n+]1cc[nH]c1)C
InChI:   InChI=1/C10H16N4O3/c1-8(9(15)16)13-10(17)12-3-2-5-14-6-4-11-7-14/h4,6-8H,2-3,5H2,1H3,(H3,12,13,15,16,17)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=0.511021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.263 g/mol  logS: -0.65778  SlogP: -1.6037  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0571322  Sterimol/B1: 2.41243  Sterimol/B2: 3.32844  Sterimol/B3: 4.37501
  Sterimol/B4: 4.54196  Sterimol/L: 16.5883 
 
 Surface and Volume Properties
  Accessible surface: 491.619  Positive charged surface: 377.17  Negative charged surface: 114.449  Volume: 226.5
  Hydrophobic surface: 218.822  Hydrophilic surface: 272.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 2
  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:


MMs03481761
PUBCHEM-ZINC05997743