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NCID-ZINC01707724

 MMsINC code: MMs02335858
Type: Neutral
Formula: C7H6N4O4
SMILES:   OC(=O)c1nccnc1C(=O)NC(=O)N
InChI:   InChI=1/C7H6N4O4/c8-7(15)11-5(12)3-4(6(13)14)10-2-1-9-3/h1-2H,(H,13,14)(H3,8,11,12,15)

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Potential Energy
Epot(MMFF94)=56.9699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.149 g/mol  logS: 0.37551  SlogP: -1.0167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0780884  Sterimol/B1: 2.4978  Sterimol/B2: 2.90793  Sterimol/B3: 3.49572
  Sterimol/B4: 7.12023  Sterimol/L: 11.9704 
 
 Surface and Volume Properties
  Accessible surface: 375.12  Positive charged surface: 251.955  Negative charged surface: 123.165  Volume: 163.875
  Hydrophobic surface: 97.1366  Hydrophilic surface: 277.9834
 
 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


MMs02335859
NCID-ZINC01707724