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ASINEX-ZINC04832910

 MMsINC code: MMs00375858
Type: Neutral
Formula: C14H11N5O
SMILES:   Oc1ccc(N=Nc2[nH]c(nn2)-c2ccccc2)cc1
InChI:   InChI=1/C14H11N5O/c20-12-8-6-11(7-9-12)16-18-14-15-13(17-19-14)10-4-2-1-3-5-10/h1-9,20H,(H,15,17,19)/b18-16+

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Potential Energy
Epot(MMFF94)=54.2251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.276 g/mol  logS: -4.80163  SlogP: 3.5927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000966842  Sterimol/B1: 2.1154  Sterimol/B2: 2.22059  Sterimol/B3: 3.51553
  Sterimol/B4: 4.42882  Sterimol/L: 18.0681 
 
 Surface and Volume Properties
  Accessible surface: 513.804  Positive charged surface: 271.144  Negative charged surface: 242.66  Volume: 245.375
  Hydrophobic surface: 387.381  Hydrophilic surface: 126.423
 
 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.