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NCID-ZINC05053096

 MMsINC code: MMs02434402
Type: Neutral
Formula: C9H7BrN7+
SMILES:   Brc1cc(-c2nc(nc(n2)N)N)c([N+]#N)cc1
InChI:   InChI=1/C9H7BrN7/c10-4-1-2-6(17-13)5(3-4)7-14-8(11)16-9(12)15-7/h1-3H,(H4,11,12,14,15,16)/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-44.1041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.108 g/mol  logS: -4.91211  SlogP: 1.95008  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.27762e-07  Sterimol/B1: 2.16543  Sterimol/B2: 2.16657  Sterimol/B3: 4.99646
  Sterimol/B4: 5.18327  Sterimol/L: 11.8266 
 
 Surface and Volume Properties
  Accessible surface: 437.691  Positive charged surface: 210.729  Negative charged surface: 221.426  Volume: 215
  Hydrophobic surface: 205.466  Hydrophilic surface: 232.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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: no related molecules available.