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IBS-ZINC04807211

 MMsINC code: MMs01894552
Type: Neutral
Formula: C8H9N3O5
SMILES:   O=C1NC(=O)NC(=O)C1=C(NCC(O)=O)C
InChI:   InChI=1/C8H9N3O5/c1-3(9-2-4(12)13)5-6(14)10-8(16)11-7(5)15/h9H,2H2,1H3,(H,12,13)(H2,10,11,14,15,16)

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Potential Energy
Epot(MMFF94)=7.37334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.176 g/mol  logS: -0.87889  SlogP: -1.6994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0171502  Sterimol/B1: 1.969  Sterimol/B2: 2.38412  Sterimol/B3: 2.43512
  Sterimol/B4: 6.1056  Sterimol/L: 13.3438 
 
 Surface and Volume Properties
  Accessible surface: 389.43  Positive charged surface: 229.787  Negative charged surface: 159.644  Volume: 179.375
  Hydrophobic surface: 96.7687  Hydrophilic surface: 292.6613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs01894553
IBS-ZINC04807211