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PUBCHEM-ZINC06485461

 MMsINC code: MMs03761605
Type: Neutral
Formula: C7H13N3O4
SMILES:   OC(=O)CC(NC(C(=O)N)C)C(=O)N
InChI:   InChI=1/C7H13N3O4/c1-3(6(8)13)10-4(7(9)14)2-5(11)12/h3-4,10H,2H2,1H3,(H2,8,13)(H2,9,14)(H,11,12)/t3-,4-/m0/s1

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Potential Energy
Epot(MMFF94)=47.1115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.198 g/mol  logS: -0.11957  SlogP: -2.2216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0864812  Sterimol/B1: 2.67313  Sterimol/B2: 2.89317  Sterimol/B3: 3.34831
  Sterimol/B4: 6.33809  Sterimol/L: 10.5568 
 
 Surface and Volume Properties
  Accessible surface: 386.334  Positive charged surface: 249.548  Negative charged surface: 136.786  Volume: 175.375
  Hydrophobic surface: 90.9861  Hydrophilic surface: 295.3479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Ions/Tautomers related molecules


MMs03761606
PUBCHEM-ZINC06485461