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AURORAFEINCHEMIE-ZINC06665213

 MMsINC code: MMs00477711
Type: Neutral
Formula: C19H13BrN5+
SMILES:   Brc1ccc(cc1)-c1nn(c2[nH+]c(N)c(cc12)C#N)-c1ccccc1
InChI:   InChI=1/C19H12BrN5/c20-14-8-6-12(7-9-14)17-16-10-13(11-21)18(22)23-19(16)25(24-17)15-4-2-1-3-5-15/h1-10H,(H2,22,23)/p+1

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Potential Energy
Epot(MMFF94)=92.5724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.252 g/mol  logS: -7.20864  SlogP: 3.72298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0317344  Sterimol/B1: 2.69235  Sterimol/B2: 2.86715  Sterimol/B3: 3.06553
  Sterimol/B4: 10.4535  Sterimol/L: 16.2414 
 
 Surface and Volume Properties
  Accessible surface: 597.258  Positive charged surface: 283.704  Negative charged surface: 309.144  Volume: 329.5
  Hydrophobic surface: 438.969  Hydrophilic surface: 158.289
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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


MMs00477712
AURORAFEINCHEMIE-ZINC06665213