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PUBCHEM-ZINC05166957

 MMsINC code: MMs03219279
Type: Neutral
Formula: C8H6N4O4
SMILES:   O=C1NC(=O)N(OC(=O)C)c2nccnc12
InChI:   InChI=1/C8H6N4O4/c1-4(13)16-12-6-5(9-2-3-10-6)7(14)11-8(12)15/h2-3H,1H3,(H,11,14,15)

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Potential Energy
Epot(MMFF94)=75.1191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.16 g/mol  logS: -0.30726  SlogP: -0.3755  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423549  Sterimol/B1: 2.5617  Sterimol/B2: 3.13091  Sterimol/B3: 4.20437
  Sterimol/B4: 5.48156  Sterimol/L: 10.8858 
 
 Surface and Volume Properties
  Accessible surface: 382.283  Positive charged surface: 233.449  Negative charged surface: 148.834  Volume: 174.125
  Hydrophobic surface: 197.264  Hydrophilic surface: 185.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.