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BACHEM-ZINC00057507

 MMsINC code: MMs00482049
Type: Neutral
Formula: C13H16N2O2
SMILES:   O(C(=O)C(N)Cc1c2c([nH]c1)cccc2)CC
InChI:   InChI=1/C13H16N2O2/c1-2-17-13(16)11(14)7-9-8-15-12-6-4-3-5-10(9)12/h3-6,8,11,15H,2,7,14H2,1H3/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.3482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.283 g/mol  logS: -2.13655  SlogP: 1.60077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0508367  Sterimol/B1: 2.70943  Sterimol/B2: 3.26963  Sterimol/B3: 3.58912
  Sterimol/B4: 6.21069  Sterimol/L: 14.3956 
 
 Surface and Volume Properties
  Accessible surface: 475.217  Positive charged surface: 314.32  Negative charged surface: 156.695  Volume: 232.125
  Hydrophobic surface: 326.803  Hydrophilic surface: 148.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00482050
BACHEM-ZINC00057507