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AURORAFEINCHEMIE-ZINC02568414

MMsINC code: MMs00454908

Type: Neutral
Formula: C8H8N3O3P
SMILES:   P(O)(O)(=O)\C=C\n1nnc2c1cccc2
InChI:   InChI=1/C8H8N3O3P/c12-15(13,14)6-5-11-8-4-2-1-3-7(8)9-10-11/h1-6H,(H2,12,13,14)/b6-5+

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Potential Energy
Epot(MMFF94)=-20.8984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.144 g/mol  logS: -0.42047  SlogP: -0.033  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0285205  Sterimol/B1: 3.078  Sterimol/B2: 3.10396  Sterimol/B3: 3.57309
  Sterimol/B4: 4.41555  Sterimol/L: 13.4806 
 
 Surface and Volume Properties
  Accessible surface: 409.928  Positive charged surface: 170.805  Negative charged surface: 239.122  Volume: 186.125
  Hydrophobic surface: 198.605  Hydrophilic surface: 211.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.