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NCID-ZINC02024498

 MMsINC code: MMs02377988
Type: Neutral
Formula: C5H4N6O2
SMILES:   ON=Nc1n(O)cnc-2ncnc1-2
InChI:   InChI=1/C5H4N6O2/c12-10-9-5-3-4(7-1-6-3)8-2-11(5)13/h1-2,13H,(H,9,12)

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Potential Energy
Epot(MMFF94)=67.8628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.127 g/mol  logS: -1.18705  SlogP: 0.4881  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.53778e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09815  Sterimol/B3: 2.28688
  Sterimol/B4: 6.98366  Sterimol/L: 9.91538 
 
 Surface and Volume Properties
  Accessible surface: 335.871  Positive charged surface: 193.125  Negative charged surface: 142.746  Volume: 139.25
  Hydrophobic surface: 134.055  Hydrophilic surface: 201.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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.