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ASINEX-ZINC06681884

 MMsINC code: MMs00445355
Type: Neutral
Formula: C14H16N2O2
SMILES:   OC(=O)CCc1ccc(-n2nc(cc2C)C)cc1
InChI:   InChI=1/C14H16N2O2/c1-10-9-11(2)16(15-10)13-6-3-12(4-7-13)5-8-14(17)18/h3-4,6-7,9H,5,8H2,1-2H3,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.9455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.294 g/mol  logS: -2.07836  SlogP: 2.50631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450589  Sterimol/B1: 2.34426  Sterimol/B2: 2.52842  Sterimol/B3: 3.64197
  Sterimol/B4: 6.34736  Sterimol/L: 16.3009 
 
 Surface and Volume Properties
  Accessible surface: 493.566  Positive charged surface: 296.653  Negative charged surface: 196.913  Volume: 243.625
  Hydrophobic surface: 375.014  Hydrophilic surface: 118.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00445356
ASINEX-ZINC06681884