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PUBCHEM-ZINC05117483

 MMsINC code: MMs03205050
Type: Neutral
Formula: C13H10N4O2
SMILES:   Oc1cc(O)ccc1N=Nc1[nH]c2c(n1)cccc2
InChI:   InChI=1/C13H10N4O2/c18-8-5-6-11(12(19)7-8)16-17-13-14-9-3-1-2-4-10(9)15-13/h1-7,18-19H,(H,14,15)/b17-16+

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Potential Energy
Epot(MMFF94)=57.1404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.249 g/mol  logS: -3.57522  SlogP: 3.3895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00271393  Sterimol/B1: 2.17159  Sterimol/B2: 2.22052  Sterimol/B3: 3.49317
  Sterimol/B4: 4.64323  Sterimol/L: 16.3905 
 
 Surface and Volume Properties
  Accessible surface: 487.912  Positive charged surface: 280.784  Negative charged surface: 207.129  Volume: 228.5
  Hydrophobic surface: 319.976  Hydrophilic surface: 167.936
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.