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CHEMBLOCK-ZINC00056298

 MMsINC code: MMs00490916
Type: Neutral
Formula: C9H9BrN3+
SMILES:   Brc1[nH]c[nH+]c1-c1ccc(N)cc1
InChI:   InChI=1/C9H8BrN3/c10-9-8(12-5-13-9)6-1-3-7(11)4-2-6/h1-5H,11H2,(H,12,13)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.096 g/mol  logS: -3.48242  SlogP: 1.8405  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0516759  Sterimol/B1: 2.097  Sterimol/B2: 3.48782  Sterimol/B3: 4.21119
  Sterimol/B4: 4.63744  Sterimol/L: 11.9932 
 
 Surface and Volume Properties
  Accessible surface: 395.689  Positive charged surface: 240.331  Negative charged surface: 155.358  Volume: 191
  Hydrophobic surface: 238.112  Hydrophilic surface: 157.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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


MMs00490917
CHEMBLOCK-ZINC00056298