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PUBCHEM-ZINC00018379

 MMsINC code: MMs02626721
Type: Neutral
Formula: C11H16N2O
SMILES:   O(CC1NCCC1)c1cccnc1C
InChI:   InChI=1/C11H16N2O/c1-9-11(5-3-6-12-9)14-8-10-4-2-7-13-10/h3,5-6,10,13H,2,4,7-8H2,1H3/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.1252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.262 g/mol  logS: -0.80983  SlogP: 1.52082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0658511  Sterimol/B1: 1.969  Sterimol/B2: 3.02255  Sterimol/B3: 3.3889
  Sterimol/B4: 6.67997  Sterimol/L: 13.3347 
 
 Surface and Volume Properties
  Accessible surface: 425.283  Positive charged surface: 331.118  Negative charged surface: 94.1653  Volume: 203
  Hydrophobic surface: 390.048  Hydrophilic surface: 35.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02626722
PUBCHEM-ZINC00018379