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PUBCHEM-ZINC03622965

 MMsINC code: MMs03024877
Type: Ionized
Formula: C9H13BrN+
SMILES:   BrC(C[NH2+]C)c1ccccc1
InChI:   InChI=1/C9H12BrN/c1-11-7-9(10)8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3/p+1/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.3332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.114 g/mol  logS: -2.19452  SlogP: 1.4113  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.077118  Sterimol/B1: 2.56583  Sterimol/B2: 3.49865  Sterimol/B3: 4.19676
  Sterimol/B4: 5.24416  Sterimol/L: 12.5636 
 
 Surface and Volume Properties
  Accessible surface: 393.122  Positive charged surface: 240.408  Negative charged surface: 152.714  Volume: 187.25
  Hydrophobic surface: 266.277  Hydrophilic surface: 126.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03024876
PUBCHEM-ZINC03622965