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PUBCHEM-ZINC03676574

 MMsINC code: MMs03038880
Type: Neutral
Formula: C8H11IN2
SMILES:   Ic1cc(C)c(NN)cc1C
InChI:   InChI=1/C8H11IN2/c1-5-4-8(11-10)6(2)3-7(5)9/h3-4,11H,10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.0024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.094 g/mol  logS: -2.39815  SlogP: 2.19364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0339417  Sterimol/B1: 2.51376  Sterimol/B2: 2.55259  Sterimol/B3: 3.74413
  Sterimol/B4: 5.56873  Sterimol/L: 10.0137 
 
 Surface and Volume Properties
  Accessible surface: 376.767  Positive charged surface: 192.126  Negative charged surface: 184.641  Volume: 178.75
  Hydrophobic surface: 295.046  Hydrophilic surface: 81.721
 
 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.