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NCID-ZINC00020365

 MMsINC code: MMs02213035
Type: Neutral
Formula: C13H11BrN5+
SMILES:   Brc1cc(Nc2ncnc3c2c[nH+]c(N)c3)ccc1
InChI:   InChI=1/C13H10BrN5/c14-8-2-1-3-9(4-8)19-13-10-6-16-12(15)5-11(10)17-7-18-13/h1-7H,(H2,15,16)(H,17,18,19)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.0244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.17 g/mol  logS: -3.906  SlogP: 2.5322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0360629  Sterimol/B1: 2.097  Sterimol/B2: 3.7835  Sterimol/B3: 4.35839
  Sterimol/B4: 5.61256  Sterimol/L: 15.2913 
 
 Surface and Volume Properties
  Accessible surface: 494.062  Positive charged surface: 286.68  Negative charged surface: 202.205  Volume: 257.125
  Hydrophobic surface: 302.896  Hydrophilic surface: 191.166
 
 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


MMs02213036
NCID-ZINC00020365