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ACDBLOCKS-ZINC02533962

 MMsINC code: MMs00000557
Type: Neutral
Formula: C7H9BrN2
SMILES:   Brc1cc(C)c(NN)cc1
InChI:   InChI=1/C7H9BrN2/c1-5-4-6(8)2-3-7(5)10-9/h2-4,10H,9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.0718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.067 g/mol  logS: -2.33655  SlogP: 2.04312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0280428  Sterimol/B1: 2.12349  Sterimol/B2: 2.2099  Sterimol/B3: 2.50619
  Sterimol/B4: 6.49851  Sterimol/L: 11.2685 
 
 Surface and Volume Properties
  Accessible surface: 349.767  Positive charged surface: 168.38  Negative charged surface: 181.387  Volume: 157.25
  Hydrophobic surface: 267.442  Hydrophilic surface: 82.325
 
 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.