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PUBCHEM-ZINC04097510

 MMsINC code: MMs03090458
Type: Neutral
Formula: C5H8N2O4
SMILES:   O1NC(=O)CC1C(N)C(O)=O
InChI:   InChI=1/C5H8N2O4/c6-4(5(9)10)2-1-3(8)7-11-2/h2,4H,1,6H2,(H,7,8)(H,9,10)/t2-,4-/m0/s1

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Potential Energy
Epot(MMFF94)=31.3609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.129 g/mol  logS: 0.26437  SlogP: -1.7816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108959  Sterimol/B1: 2.89789  Sterimol/B2: 2.99206  Sterimol/B3: 3.02482
  Sterimol/B4: 4.36709  Sterimol/L: 10.2579 
 
 Surface and Volume Properties
  Accessible surface: 315.953  Positive charged surface: 192.623  Negative charged surface: 123.33  Volume: 130
  Hydrophobic surface: 67.4167  Hydrophilic surface: 248.5363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03090459
PUBCHEM-ZINC04097510