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NANOSIN-ZINC01506513

 MMsINC code: MMs02195153
Type: Neutral
Formula: C19H20BrN4+
SMILES:   BrC(Cn1c2c([nH+]c1\N=C\c1ccc(N(C)C)cc1)cccc2)=C
InChI:   InChI=1/C19H19BrN4/c1-14(20)13-24-18-7-5-4-6-17(18)22-19(24)21-12-15-8-10-16(11-9-15)23(2)3/h4-12H,1,13H2,2-3H3/p+1/b21-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.6133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.301 g/mol  logS: -5.7834  SlogP: 4.5559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.029917  Sterimol/B1: 3.70218  Sterimol/B2: 3.72786  Sterimol/B3: 3.92666
  Sterimol/B4: 6.20434  Sterimol/L: 18.3246 
 
 Surface and Volume Properties
  Accessible surface: 613.003  Positive charged surface: 390.883  Negative charged surface: 222.119  Volume: 350.625
  Hydrophobic surface: 528.067  Hydrophilic surface: 84.936
 
 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


MMs02195154
NANOSIN-ZINC01506513