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NCID-ZINC01728987

 MMsINC code: MMs02352208
Type: Neutral
Formula: C4H8N2O4
SMILES:   OC(=O)C(N)C(N)C(O)=O
InChI:   InChI=1/C4H8N2O4/c5-1(3(7)8)2(6)4(9)10/h1-2H,5-6H2,(H,7,8)(H,9,10)/t1-,2-/m0/s1

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Potential Energy
Epot(MMFF94)=48.0176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.118 g/mol  logS: 1.03506  SlogP: -2.1898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.318334  Sterimol/B1: 2.78066  Sterimol/B2: 3.10499  Sterimol/B3: 3.36574
  Sterimol/B4: 4.2056  Sterimol/L: 9.42369 
 
 Surface and Volume Properties
  Accessible surface: 303.376  Positive charged surface: 186.625  Negative charged surface: 116.751  Volume: 120.875
  Hydrophobic surface: 31.086  Hydrophilic surface: 272.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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


MMs02352209
NCID-ZINC01728987