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NCID-ZINC04429445

 MMsINC code: MMs02387477
Type: Neutral
Formula: C7H5N5O4
SMILES:   O=C1NC=2N=C(NC(=O)C=2N=C1C(O)=O)N
InChI:   InChI=1/C7H5N5O4/c8-7-11-3-1(4(13)12-7)9-2(6(15)16)5(14)10-3/h(H,15,16)(H4,8,10,11,12,13,14)

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Potential Energy
Epot(MMFF94)=24.8642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.148 g/mol  logS: -1.77749  SlogP: -2.7446  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.2928e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09773  Sterimol/B3: 3.98156
  Sterimol/B4: 4.6926  Sterimol/L: 12.2248 
 
 Surface and Volume Properties
  Accessible surface: 364.548  Positive charged surface: 223.999  Negative charged surface: 140.549  Volume: 163.875
  Hydrophobic surface: 7.54553  Hydrophilic surface: 357.00247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs02387478
NCID-ZINC04429445