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NCID-ZINC01653316

 MMsINC code: MMs02292355
Type: Neutral
Formula: C7H13N3O3
SMILES:   O=C(NCC=O)C(NC)CC(=O)N
InChI:   InChI=1/C7H13N3O3/c1-9-5(4-6(8)12)7(13)10-2-3-11/h3,5,9H,2,4H2,1H3,(H2,8,12)(H,10,13)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=38.2785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.199 g/mol  logS: 0.27692  SlogP: -2.2351  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0965868  Sterimol/B1: 2.30924  Sterimol/B2: 2.90179  Sterimol/B3: 3.57558
  Sterimol/B4: 6.86758  Sterimol/L: 12.1347 
 
 Surface and Volume Properties
  Accessible surface: 396.526  Positive charged surface: 292.982  Negative charged surface: 103.543  Volume: 175.375
  Hydrophobic surface: 169.977  Hydrophilic surface: 226.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.