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CHEMBLOCK-ZINC01434639

 MMsINC code: MMs00524953
Type: Tautomer
Formula: C21H16N8
SMILES:   n1c(nc(nc1-n1ccnc1)-n1ccnc1)N(c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H16N8/c1-3-7-17(8-4-1)29(18-9-5-2-6-10-18)21-25-19(27-13-11-22-15-27)24-20(26-21)28-14-12-23-16-28/h1-16H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.8532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.415 g/mol  logS: -6.47473  SlogP: 3.7128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0946064  Sterimol/B1: 2.67568  Sterimol/B2: 3.43297  Sterimol/B3: 3.76865
  Sterimol/B4: 9.89612  Sterimol/L: 12.3681 
 
 Surface and Volume Properties
  Accessible surface: 630.29  Positive charged surface: 410.822  Negative charged surface: 219.468  Volume: 360
  Hydrophobic surface: 515.147  Hydrophilic surface: 115.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs00524952
CHEMBLOCK-ZINC01434639