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NCID-ZINC04900697

 MMsINC code: MMs02415164
Type: Tautomer
Formula: C8H12N2
SMILES:   [nH]1cccc1C1NCCC1
InChI:   InChI=1/C8H12N2/c1-3-7(9-5-1)8-4-2-6-10-8/h1,3,5,8-10H,2,4,6H2/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.03136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 136.198 g/mol  logS: -0.2739  SlogP: 1.5347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152962  Sterimol/B1: 3.29328  Sterimol/B2: 3.30094  Sterimol/B3: 3.39597
  Sterimol/B4: 3.62429  Sterimol/L: 10.484 
 
 Surface and Volume Properties
  Accessible surface: 331.747  Positive charged surface: 229.771  Negative charged surface: 101.977  Volume: 148.625
  Hydrophobic surface: 264.659  Hydrophilic surface: 67.088
 
 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:


MMs02415163
NCID-ZINC04900697