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PUBCHEM-ZINC06547739

 MMsINC code: MMs03790921
Type: Neutral
Formula: C13H18N2O2
SMILES:   OC(=O)C1CCCN(C1)Cc1ccncc1C
InChI:   InChI=1/C13H18N2O2/c1-10-7-14-5-4-11(10)8-15-6-2-3-12(9-15)13(16)17/h4-5,7,12H,2-3,6,8-9H2,1H3,(H,16,17)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.5976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.299 g/mol  logS: -0.46336  SlogP: 1.95302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12785  Sterimol/B1: 2.16757  Sterimol/B2: 3.03393  Sterimol/B3: 4.00252
  Sterimol/B4: 6.52197  Sterimol/L: 13.5189 
 
 Surface and Volume Properties
  Accessible surface: 450.011  Positive charged surface: 337.792  Negative charged surface: 112.219  Volume: 235
  Hydrophobic surface: 337.039  Hydrophilic surface: 112.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.