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NANOSIN-ZINC01005034

 MMsINC code: MMs02193363
Type: Neutral
Formula: C7H8N2O5
SMILES:   O=C1N(CCO)C(=O)NC(=C1)C(O)=O
InChI:   InChI=1/C7H8N2O5/c10-2-1-9-5(11)3-4(6(12)13)8-7(9)14/h3,10H,1-2H2,(H,8,14)(H,12,13)

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Potential Energy
Epot(MMFF94)=-9.30066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.15 g/mol  logS: -0.39916  SlogP: -1.501  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.088108  Sterimol/B1: 2.54094  Sterimol/B2: 2.63388  Sterimol/B3: 3.53324
  Sterimol/B4: 5.32787  Sterimol/L: 11.8746 
 
 Surface and Volume Properties
  Accessible surface: 356.531  Positive charged surface: 228.927  Negative charged surface: 127.604  Volume: 160
  Hydrophobic surface: 123.741  Hydrophilic surface: 232.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs02193364
NANOSIN-ZINC01005034