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TOSLAB-ZINC04478191

 MMsINC code: MMs03948877
Type: Neutral
Formula: C17H15N5O2
SMILES:   OC(=O)c1cc(N\N=C\2/C(=NNC/2=N)c2ccc(cc2)C)ccc1
InChI:   InChI=1/C17H15N5O2/c1-10-5-7-11(8-6-10)14-15(16(18)22-20-14)21-19-13-4-2-3-12(9-13)17(23)24/h2-9,19H,1H3,(H,23,24)(H2,18,21,22)

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Potential Energy
Epot(MMFF94)=131.792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.34 g/mol  logS: -4.80924  SlogP: 2.44589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0773585  Sterimol/B1: 2.29149  Sterimol/B2: 3.56611  Sterimol/B3: 3.70375
  Sterimol/B4: 10.5375  Sterimol/L: 14.5232 
 
 Surface and Volume Properties
  Accessible surface: 559.236  Positive charged surface: 320.693  Negative charged surface: 238.542  Volume: 297.125
  Hydrophobic surface: 323.161  Hydrophilic surface: 236.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs03948878
TOSLAB-ZINC04478191