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ASINEX-ZINC02857947

 MMsINC code: MMs00279487
Type: Neutral
Formula: C20H13N5O2
SMILES:   o1c2c(nc1-c1c3c(ccc1)cccc3)cc(NC(=O)c1nc[nH]n1)cc2
InChI:   InChI=1/C20H13N5O2/c26-19(18-21-11-22-25-18)23-13-8-9-17-16(10-13)24-20(27-17)15-7-3-5-12-4-1-2-6-14(12)15/h1-11H,(H,23,26)(H,21,22,25)

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Potential Energy
Epot(MMFF94)=116.674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.357 g/mol  logS: -6.97874  SlogP: 4.0184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0220318  Sterimol/B1: 2.34729  Sterimol/B2: 2.93292  Sterimol/B3: 3.85741
  Sterimol/B4: 6.96168  Sterimol/L: 20.1308 
 
 Surface and Volume Properties
  Accessible surface: 597.327  Positive charged surface: 343.034  Negative charged surface: 243.45  Volume: 318.25
  Hydrophobic surface: 432.9  Hydrophilic surface: 164.427
 
 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.