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ASINEX-ZINC00631136

 MMsINC code: MMs00143526
Type: Neutral
Formula: C19H14BrN4+
SMILES:   Brc1ccc(NC=2n3c([nH+]c4c3cccc4)C(C#N)=C(C=2)C)cc1
InChI:   InChI=1/C19H13BrN4/c1-12-10-18(22-14-8-6-13(20)7-9-14)24-17-5-3-2-4-16(17)23-19(24)15(12)11-21/h2-10,22H,1H3/p+1

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Potential Energy
Epot(MMFF94)=54.8717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.253 g/mol  logS: -6.16012  SlogP: 4.43908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0574835  Sterimol/B1: 2.1682  Sterimol/B2: 3.15833  Sterimol/B3: 3.71213
  Sterimol/B4: 10.3251  Sterimol/L: 15.6594 
 
 Surface and Volume Properties
  Accessible surface: 585.617  Positive charged surface: 280.177  Negative charged surface: 305.44  Volume: 325.625
  Hydrophobic surface: 462.825  Hydrophilic surface: 122.792
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00143527
ASINEX-ZINC00631136