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PUBCHEM-ZINC05497593

 MMsINC code: MMs03286986
Type: Neutral
Formula: C6H9BrN2
SMILES:   BrC1(NC=CC=C1C)N
InChI:   InChI=1/C6H9BrN2/c1-5-3-2-4-9-6(5,7)8/h2-4,9H,8H2,1H3/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=-0.839583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.056 g/mol  logS: -1.19847  SlogP: 1.4769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.234865  Sterimol/B1: 3.30501  Sterimol/B2: 3.31934  Sterimol/B3: 3.58052
  Sterimol/B4: 4.74526  Sterimol/L: 8.8384 
 
 Surface and Volume Properties
  Accessible surface: 319.022  Positive charged surface: 161.808  Negative charged surface: 157.215  Volume: 147.25
  Hydrophobic surface: 175.251  Hydrophilic surface: 143.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.