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NCID-ZINC02515936

 MMsINC code: MMs02380225
Type: Neutral
Formula: C7H5N5O3
SMILES:   O=C1NC(=Nc2nc(cnc12)C(O)=O)N
InChI:   InChI=1/C7H5N5O3/c8-7-11-4-3(5(13)12-7)9-1-2(10-4)6(14)15/h1H,(H,14,15)(H3,8,10,11,12,13)

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Potential Energy
Epot(MMFF94)=33.755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.149 g/mol  logS: -0.20888  SlogP: -1.1356  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.47693e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09816  Sterimol/B3: 3.10345
  Sterimol/B4: 5.2382  Sterimol/L: 11.9015 
 
 Surface and Volume Properties
  Accessible surface: 359.119  Positive charged surface: 225.464  Negative charged surface: 133.655  Volume: 160.375
  Hydrophobic surface: 40.2845  Hydrophilic surface: 318.8345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs02380226
NCID-ZINC02515936