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ASINEX-ZINC00785071

 MMsINC code: MMs00163478
Type: Neutral
Formula: C11H14N2O2
SMILES:   OC(=O)c1cc(N)c(N2CCCC2)cc1
InChI:   InChI=1/C11H14N2O2/c12-9-7-8(11(14)15)3-4-10(9)13-5-1-2-6-13/h3-4,7H,1-2,5-6,12H2,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.9597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.245 g/mol  logS: -1.55495  SlogP: 1.5672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.093195  Sterimol/B1: 2.50561  Sterimol/B2: 3.36863  Sterimol/B3: 3.38771
  Sterimol/B4: 5.99891  Sterimol/L: 12.4639 
 
 Surface and Volume Properties
  Accessible surface: 406.376  Positive charged surface: 290.412  Negative charged surface: 115.964  Volume: 199.5
  Hydrophobic surface: 243.997  Hydrophilic surface: 162.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs00163479
ASINEX-ZINC00785071