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PUBCHEM-ZINC06505173

 MMsINC code: MMs03774264
Type: Ionized
Formula: C4H7N2O4-
SMILES:   OC(C(N)C(=O)[O-])C(=O)N
InChI:   InChI=1/C4H8N2O4/c5-1(4(9)10)2(7)3(6)8/h1-2,7H,5H2,(H2,6,8)(H,9,10)/p-1/t1-,2+/m1/s1

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Potential Energy
Epot(MMFF94)=33.0054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.11 g/mol  logS: 0.38579  SlogP: -4.0902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0746337  Sterimol/B1: 2.5517  Sterimol/B2: 3.17757  Sterimol/B3: 3.39878
  Sterimol/B4: 4.09423  Sterimol/L: 9.94879 
 
 Surface and Volume Properties
  Accessible surface: 289.711  Positive charged surface: 166.681  Negative charged surface: 123.03  Volume: 116.75
  Hydrophobic surface: 34.8289  Hydrophilic surface: 254.8821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs03774263
PUBCHEM-ZINC06505173