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ASINEX-ZINC04384480

 MMsINC code: MMs00329229
Type: Neutral
Formula: C12H14N2O2
SMILES:   OC(=O)Cn1c2cc(C)c(cc2nc1C)C
InChI:   InChI=1/C12H14N2O2/c1-7-4-10-11(5-8(7)2)14(6-12(15)16)9(3)13-10/h4-5H,6H2,1-3H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.256 g/mol  logS: -2.63456  SlogP: 2.31256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615453  Sterimol/B1: 3.08338  Sterimol/B2: 3.11  Sterimol/B3: 3.62719
  Sterimol/B4: 5.30507  Sterimol/L: 11.5761 
 
 Surface and Volume Properties
  Accessible surface: 431.184  Positive charged surface: 261.859  Negative charged surface: 169.325  Volume: 214.875
  Hydrophobic surface: 316.522  Hydrophilic surface: 114.662
 
 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


MMs00329230
ASINEX-ZINC04384480