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ASINEX-ZINC06679767

 MMsINC code: MMs00443775
Type: Tautomer
Formula: C12H16N2
SMILES:   [nH]1c2c(cccc2C)c(c1)CC(N)C
InChI:   InChI=1/C12H16N2/c1-8-4-3-5-11-10(6-9(2)13)7-14-12(8)11/h3-5,7,9,14H,6,13H2,1-2H3/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.9786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.274 g/mol  logS: -1.88885  SlogP: 2.36599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0685807  Sterimol/B1: 3.0098  Sterimol/B2: 3.28488  Sterimol/B3: 3.29833
  Sterimol/B4: 5.66433  Sterimol/L: 12.4568 
 
 Surface and Volume Properties
  Accessible surface: 415.697  Positive charged surface: 276.407  Negative charged surface: 134.415  Volume: 203.25
  Hydrophobic surface: 308.24  Hydrophilic surface: 107.457
 
 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:


MMs00443774
ASINEX-ZINC06679767