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NCID-ZINC05120965

 MMsINC code: MMs02443181
Type: Neutral
Formula: C6H8N2O4
SMILES:   O=C1NC(=O)NC1(CC(O)=O)C
InChI:   InChI=1/C6H8N2O4/c1-6(2-3(9)10)4(11)7-5(12)8-6/h2H2,1H3,(H,9,10)(H2,7,8,11,12)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=-6.01271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.14 g/mol  logS: -0.34545  SlogP: -0.9408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.289519  Sterimol/B1: 2.17757  Sterimol/B2: 2.43904  Sterimol/B3: 4.25182
  Sterimol/B4: 5.26915  Sterimol/L: 9.94315 
 
 Surface and Volume Properties
  Accessible surface: 322.864  Positive charged surface: 186.923  Negative charged surface: 135.941  Volume: 139.125
  Hydrophobic surface: 75.7789  Hydrophilic surface: 247.0851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02443182
NCID-ZINC05120965