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IBS-ZINC00501657

 MMsINC code: MMs01741560
Type: Neutral
Formula: C19H17N5
SMILES:   n1ccc(NCc2ccccc2)c(C#N)c1NCc1cccnc1
InChI:   InChI=1/C19H17N5/c20-11-17-18(23-13-15-5-2-1-3-6-15)8-10-22-19(17)24-14-16-7-4-9-21-12-16/h1-10,12H,13-14H2,(H2,22,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.0055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.38 g/mol  logS: -2.65951  SlogP: 4.10528  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0506324  Sterimol/B1: 2.64917  Sterimol/B2: 3.67794  Sterimol/B3: 3.6953
  Sterimol/B4: 7.15268  Sterimol/L: 18.5409 
 
 Surface and Volume Properties
  Accessible surface: 606.861  Positive charged surface: 397.396  Negative charged surface: 209.465  Volume: 315.875
  Hydrophobic surface: 488.025  Hydrophilic surface: 118.836
 
 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


MMs01741561
IBS-ZINC00501657