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AURORAFEINCHEMIE-ZINC06732181

 MMsINC code: MMs00480211
Type: Tautomer
Formula: C8H12N2
SMILES:   Nc1ccc(cc1)C(N)C
InChI:   InChI=1/C8H12N2/c1-6(9)7-2-4-8(10)5-3-7/h2-6H,9-10H2,1H3/t6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.9419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 136.198 g/mol  logS: -1.09789  SlogP: 1.384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0911989  Sterimol/B1: 2.06773  Sterimol/B2: 3.42371  Sterimol/B3: 3.99932
  Sterimol/B4: 4.19058  Sterimol/L: 10.7695 
 
 Surface and Volume Properties
  Accessible surface: 336.576  Positive charged surface: 226.186  Negative charged surface: 110.39  Volume: 148.875
  Hydrophobic surface: 199.015  Hydrophilic surface: 137.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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:


MMs00480210
AURORAFEINCHEMIE-ZINC06732181