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NCID-ZINC01634154

 MMsINC code: MMs02278206
Type: Neutral
Formula: C8H8N4O
SMILES:   O(CC=C)c1ncnc2[nH]cnc12
InChI:   InChI=1/C8H8N4O/c1-2-3-13-8-6-7(10-4-9-6)11-5-12-8/h2,4-5H,1,3H2,(H,9,10,11,12)

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Potential Energy
Epot(MMFF94)=34.1718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.179 g/mol  logS: -2.32981  SlogP: 0.9177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0239903  Sterimol/B1: 2.13852  Sterimol/B2: 3.04526  Sterimol/B3: 3.68732
  Sterimol/B4: 5.29615  Sterimol/L: 12.6195 
 
 Surface and Volume Properties
  Accessible surface: 374.257  Positive charged surface: 272.986  Negative charged surface: 101.272  Volume: 164.25
  Hydrophobic surface: 186.026  Hydrophilic surface: 188.231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.