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SIAL-ZINC04533392

 MMsINC code: MMs03918680
Type: Neutral
Formula: C8H9N3O3
SMILES:   OC(=O)/C(/NC(=O)C)=C/c1nc[nH]c1
InChI:   InChI=1/C8H9N3O3/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6/h2-4H,1H3,(H,9,10)(H,11,12)(H,13,14)/b7-2-

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Potential Energy
Epot(MMFF94)=38.5233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.178 g/mol  logS: -0.86272  SlogP: -0.0287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047096  Sterimol/B1: 2.42924  Sterimol/B2: 2.63438  Sterimol/B3: 2.98147
  Sterimol/B4: 7.20184  Sterimol/L: 10.753 
 
 Surface and Volume Properties
  Accessible surface: 383.776  Positive charged surface: 252.87  Negative charged surface: 130.905  Volume: 172.125
  Hydrophobic surface: 195.449  Hydrophilic surface: 188.327
 
 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


MMs03918681
SIAL-ZINC04533392