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ASINEX-ZINC00702319

 MMsINC code: MMs00149108
Type: Neutral
Formula: C21H17N5O
SMILES:   O=C1N2C(=NC=3N(Cc4ccc(cc4)C)C(=N)C(=CC1=3)C#N)C(=CC=C2)C
InChI:   InChI=1/C21H17N5O/c1-13-5-7-15(8-6-13)12-26-18(23)16(11-22)10-17-20(26)24-19-14(2)4-3-9-25(19)21(17)27/h3-10,23H,12H2,1-2H3/b23-18-

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Potential Energy
Epot(MMFF94)=83.1648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.401 g/mol  logS: -5.41992  SlogP: 3.43017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210167  Sterimol/B1: 2.27291  Sterimol/B2: 2.4354  Sterimol/B3: 5.87393
  Sterimol/B4: 9.63436  Sterimol/L: 14.498 
 
 Surface and Volume Properties
  Accessible surface: 596.719  Positive charged surface: 321.45  Negative charged surface: 275.269  Volume: 339.375
  Hydrophobic surface: 421.716  Hydrophilic surface: 175.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.