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PUBCHEM-ZINC05731229

 MMsINC code: MMs03363212
Type: Neutral
Formula: C11H7N5O3
SMILES:   O=C1N=N\C(\C=C1)=C/1\N=C2C=C(N(O)O)C=CC2=N\1
InChI:   InChI=1/C11H7N5O3/c17-10-4-3-8(14-15-10)11-12-7-2-1-6(16(18)19)5-9(7)13-11/h1-5,18-19H/b11-8-

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Potential Energy
Epot(MMFF94)=89.721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.209 g/mol  logS: -2.89006  SlogP: 1.1338  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.0379e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09877  Sterimol/B3: 3.05678
  Sterimol/B4: 5.17122  Sterimol/L: 16.0329 
 
 Surface and Volume Properties
  Accessible surface: 448.583  Positive charged surface: 212.732  Negative charged surface: 235.851  Volume: 211.875
  Hydrophobic surface: 218.295  Hydrophilic surface: 230.288
 
 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.