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NCID-ZINC01677579

 MMsINC code: MMs02312566
Type: Neutral
Formula: C8H8N4O2
SMILES:   O=C1NC(=O)Nc2nc(C)c(nc12)C
InChI:   InChI=1/C8H8N4O2/c1-3-4(2)10-6-5(9-3)7(13)12-8(14)11-6/h1-2H3,(H2,10,11,12,13,14)

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Potential Energy
Epot(MMFF94)=25.1195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.178 g/mol  logS: -0.51258  SlogP: 0.36874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.020825  Sterimol/B1: 2.51215  Sterimol/B2: 2.51266  Sterimol/B3: 2.91989
  Sterimol/B4: 5.32406  Sterimol/L: 11 
 
 Surface and Volume Properties
  Accessible surface: 356.8  Positive charged surface: 220.227  Negative charged surface: 136.573  Volume: 165.125
  Hydrophobic surface: 159.776  Hydrophilic surface: 197.024
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.