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CHEMBRIDGE-ZINC02902610

 MMsINC code: MMs00739483
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)=84.6048 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: 0.00762701  Sterimol/B1: 2.37413  Sterimol/B2: 2.375  Sterimol/B3: 2.47661
  Sterimol/B4: 7.38831  Sterimol/L: 11.9877 
 
 Surface and Volume Properties
  Accessible surface: 413.765  Positive charged surface: 277.737  Negative charged surface: 136.028  Volume: 191.875
  Hydrophobic surface: 209.972  Hydrophilic surface: 203.793
 
 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


MMs00739484
CHEMBRIDGE-ZINC02902610