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PUBCHEM-ZINC00438860

 MMsINC code: MMs02683597
Type: Neutral
Formula: C9H8N4O3
SMILES:   O(\N=C(/C(O)=O)\c1nc2n(c1)C=CC=N2)C
InChI:   InChI=1/C9H8N4O3/c1-16-12-7(8(14)15)6-5-13-4-2-3-10-9(13)11-6/h2-5H,1H3,(H,14,15)/b12-7-

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Potential Energy
Epot(MMFF94)=77.2843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.188 g/mol  logS: -1.74432  SlogP: 0.5048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00586749  Sterimol/B1: 2.34622  Sterimol/B2: 2.37434  Sterimol/B3: 2.37479
  Sterimol/B4: 6.17482  Sterimol/L: 13.8318 
 
 Surface and Volume Properties
  Accessible surface: 424.897  Positive charged surface: 293.494  Negative charged surface: 131.403  Volume: 190.75
  Hydrophobic surface: 230.385  Hydrophilic surface: 194.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02683598
PUBCHEM-ZINC00438860