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CHEMBLOCK-ZINC03896536

 MMsINC code: MMs00540812
Type: Tautomer
Formula: C20H15N5
SMILES:   [nH]1cc(c2c1cccc2)-c1nc2n(C=CN=C2)c1Nc1ccccc1
InChI:   InChI=1/C20H15N5/c1-2-6-14(7-3-1)23-20-19(24-18-13-21-10-11-25(18)20)16-12-22-17-9-5-4-8-15(16)17/h1-13,22-23H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.375 g/mol  logS: -4.62063  SlogP: 4.6357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105716  Sterimol/B1: 2.65346  Sterimol/B2: 3.01286  Sterimol/B3: 4.84869
  Sterimol/B4: 9.13891  Sterimol/L: 13.9913 
 
 Surface and Volume Properties
  Accessible surface: 569.487  Positive charged surface: 340.725  Negative charged surface: 217.957  Volume: 314.75
  Hydrophobic surface: 456.722  Hydrophilic surface: 112.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0
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Parent related molecule:


MMs00540811
CHEMBLOCK-ZINC03896536