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IBS-ZINC02441457

 MMsINC code: MMs01865603
Type: Neutral
Formula: C17H17N5O
SMILES:   O=C/1N(NC(=C)\C\1=C/Nc1ccccc1)c1nc(cc(n1)C)C
InChI:   InChI=1/C17H17N5O/c1-11-9-12(2)20-17(19-11)22-16(23)15(13(3)21-22)10-18-14-7-5-4-6-8-14/h4-10,18,21H,3H2,1-2H3/b15-10-

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Potential Energy
Epot(MMFF94)=91.3548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.357 g/mol  logS: -3.89323  SlogP: 2.45434  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00417034  Sterimol/B1: 1.969  Sterimol/B2: 2.51225  Sterimol/B3: 2.5137
  Sterimol/B4: 9.36129  Sterimol/L: 17.8091 
 
 Surface and Volume Properties
  Accessible surface: 582.106  Positive charged surface: 344.895  Negative charged surface: 237.212  Volume: 301.375
  Hydrophobic surface: 463.238  Hydrophilic surface: 118.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.