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ASINEX-ZINC06677760

 MMsINC code: MMs00442117
Type: Neutral
Formula: C12H14N2O2
SMILES:   OC(=O)C(Cn1c2c(nc1C)cccc2)C
InChI:   InChI=1/C12H14N2O2/c1-8(12(15)16)7-14-9(2)13-10-5-3-4-6-11(10)14/h3-6,8H,7H2,1-2H3,(H,15,16)/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.1642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.256 g/mol  logS: -1.77041  SlogP: 2.33182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100039  Sterimol/B1: 2.44468  Sterimol/B2: 2.66452  Sterimol/B3: 3.83439
  Sterimol/B4: 7.0227  Sterimol/L: 12.5066 
 
 Surface and Volume Properties
  Accessible surface: 421.646  Positive charged surface: 246.463  Negative charged surface: 175.183  Volume: 210.125
  Hydrophobic surface: 290.704  Hydrophilic surface: 130.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs00442118
ASINEX-ZINC06677760