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OAKWOOD-ZINC02528806

 MMsINC code: MMs02544600
Type: Neutral
Formula: C7H11N3O4
SMILES:   OC(=O)C(=O)N1CCN(CC1)C(=O)N
InChI:   InChI=1/C7H11N3O4/c8-7(14)10-3-1-9(2-4-10)5(11)6(12)13/h1-4H2,(H2,8,14)(H,12,13)

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Potential Energy
Epot(MMFF94)=54.3629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.182 g/mol  logS: 0.18441  SlogP: -1.7061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0735365  Sterimol/B1: 2.39829  Sterimol/B2: 2.50939  Sterimol/B3: 3.55474
  Sterimol/B4: 5.02554  Sterimol/L: 12.0558 
 
 Surface and Volume Properties
  Accessible surface: 370.474  Positive charged surface: 259.131  Negative charged surface: 111.343  Volume: 168.625
  Hydrophobic surface: 138.647  Hydrophilic surface: 231.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02544601
OAKWOOD-ZINC02528806