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ACDBLOCKS-ZINC01601401

 MMsINC code: MMs00000357
Type: Neutral
Formula: C7H9BrN2
SMILES:   Brc1cc(ccc1NN)C
InChI:   InChI=1/C7H9BrN2/c1-5-2-3-7(10-9)6(8)4-5/h2-4,10H,9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.067 g/mol  logS: -2.65  SlogP: 2.04312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0183435  Sterimol/B1: 2.17944  Sterimol/B2: 2.50499  Sterimol/B3: 3.41424
  Sterimol/B4: 5.50296  Sterimol/L: 10.6947 
 
 Surface and Volume Properties
  Accessible surface: 350.434  Positive charged surface: 171.458  Negative charged surface: 178.976  Volume: 159.375
  Hydrophobic surface: 270.127  Hydrophilic surface: 80.307
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.