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CHEMDIV-ZINC06793435

 MMsINC code: MMs01024416
Type: Neutral
Formula: C18H17BrN4O
SMILES:   Brc1ccc(Nc2ncnc(Nc3ccc(OC)cc3)c2)cc1C
InChI:   InChI=1/C18H17BrN4O/c1-12-9-14(5-8-16(12)19)23-18-10-17(20-11-21-18)22-13-3-6-15(24-2)7-4-13/h3-11H,1-2H3,(H2,20,21,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.0358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.265 g/mol  logS: -5.45214  SlogP: 5.04332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0245847  Sterimol/B1: 2.35342  Sterimol/B2: 4.13701  Sterimol/B3: 4.24002
  Sterimol/B4: 4.88727  Sterimol/L: 19.4268 
 
 Surface and Volume Properties
  Accessible surface: 619.719  Positive charged surface: 372.747  Negative charged surface: 246.972  Volume: 329.25
  Hydrophobic surface: 520.123  Hydrophilic surface: 99.596
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.