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ACROSORGANICS-ZINC00158479

MMsINC code: MMs00005806

Type: Neutral
Formula: C5H4BrN
SMILES:   Brc1ccncc1
InChI:   InChI=1/C5H4BrN/c6-5-1-3-7-4-2-5/h1-4H

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=12.5581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.998 g/mol  logS: -1.21713  SlogP: 1.8441  Reactive groups: 0
 
 Topological Properties
  Globularity: 5.06243e-07  Sterimol/B1: 2.16512  Sterimol/B2: 2.16688  Sterimol/B3: 3.891
  Sterimol/B4: 4.7666  Sterimol/L: 7.24664 
 
 Surface and Volume Properties
  Accessible surface: 277.215  Positive charged surface: 137.055  Negative charged surface: 140.16  Volume: 113.25
  Hydrophobic surface: 261.207  Hydrophilic surface: 16.008
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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.