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PUBCHEM-ZINC00330907

 MMsINC code: MMs02656577
Type: Neutral
Formula: C6H7BrN2
SMILES:   Brc1ncc(NC)cc1
InChI:   InChI=1/C6H7BrN2/c1-8-5-2-3-6(7)9-4-5/h2-4,8H,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.3189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.04 g/mol  logS: -1.32485  SlogP: 1.8858  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0204416  Sterimol/B1: 2.37432  Sterimol/B2: 2.37579  Sterimol/B3: 3.29929
  Sterimol/B4: 3.96844  Sterimol/L: 11.3375 
 
 Surface and Volume Properties
  Accessible surface: 330.789  Positive charged surface: 182.489  Negative charged surface: 148.299  Volume: 144
  Hydrophobic surface: 289.475  Hydrophilic surface: 41.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.