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ASINEX-ZINC04726057

 MMsINC code: MMs00366715
Type: Neutral
Formula: C19H18BrN4+
SMILES:   Brc1cc(ccc1N(C)C)\C=C(\C#N)/c1[nH+]c2c([nH]1)cc(cc2)C
InChI:   InChI=1/C19H17BrN4/c1-12-4-6-16-17(8-12)23-19(22-16)14(11-21)9-13-5-7-18(24(2)3)15(20)10-13/h4-10H,1-3H3,(H,22,23)/p+1/b14-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.285 g/mol  logS: -5.73797  SlogP: 4.1831  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0367716  Sterimol/B1: 3.33894  Sterimol/B2: 4.20835  Sterimol/B3: 4.85014
  Sterimol/B4: 4.96194  Sterimol/L: 19.3585 
 
 Surface and Volume Properties
  Accessible surface: 619.056  Positive charged surface: 380.393  Negative charged surface: 238.664  Volume: 343
  Hydrophobic surface: 498.122  Hydrophilic surface: 120.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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


MMs00366716
ASINEX-ZINC04726057