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PUBCHEM-ZINC06491416

 MMsINC code: MMs03765040
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+/m1/s1

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Potential Energy
Epot(MMFF94)=39.7232 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: 0.144984  Sterimol/B1: 2.15667  Sterimol/B2: 3.61332  Sterimol/B3: 4.79417
  Sterimol/B4: 6.02576  Sterimol/L: 10.8955 
 
 Surface and Volume Properties
  Accessible surface: 389.289  Positive charged surface: 254.241  Negative charged surface: 135.049  Volume: 178.5
  Hydrophobic surface: 88.373  Hydrophilic surface: 300.916
 
 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: no related molecules available.