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ASINEX-ZINC00065286

 MMsINC code: MMs00068019
Type: Neutral
Formula: C13H16N2O2
SMILES:   OC(=O)CCn1c2c(nc1C(C)C)cccc2
InChI:   InChI=1/C13H16N2O2/c1-9(2)13-14-10-5-3-4-6-11(10)15(13)8-7-12(16)17/h3-6,9H,7-8H2,1-2H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.7631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.283 g/mol  logS: -1.97218  SlogP: 2.9008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145404  Sterimol/B1: 2.21769  Sterimol/B2: 2.47125  Sterimol/B3: 4.60461
  Sterimol/B4: 8.52292  Sterimol/L: 11.7752 
 
 Surface and Volume Properties
  Accessible surface: 457.707  Positive charged surface: 281.556  Negative charged surface: 176.151  Volume: 232.75
  Hydrophobic surface: 300.331  Hydrophilic surface: 157.376
 
 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


MMs00068020
ASINEX-ZINC00065286