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ACROSORGANICS-ZINC04692708

 MMsINC code: MMs00018483
Type: Neutral
Formula: C5H10BrN
SMILES:   BrC1CCNCC1
InChI:   InChI=1/C5H10BrN/c6-5-1-3-7-4-2-5/h5,7H,1-4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-2.20495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.046 g/mol  logS: -1.00339  SlogP: 1.5532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.277692  Sterimol/B1: 2.37688  Sterimol/B2: 2.56497  Sterimol/B3: 3.15166
  Sterimol/B4: 4.87176  Sterimol/L: 9.14613 
 
 Surface and Volume Properties
  Accessible surface: 297.521  Positive charged surface: 194.036  Negative charged surface: 103.485  Volume: 128.25
  Hydrophobic surface: 180.859  Hydrophilic surface: 116.662
 
 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


MMs00018484
ACROSORGANICS-ZINC04692708