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PUBCHEM-ZINC05522272

 MMsINC code: MMs03296398
Type: Neutral
Formula: C11H14N2O
SMILES:   O=C(C1CCNCC1)c1cccnc1
InChI:   InChI=1/C11H14N2O/c14-11(9-3-6-12-7-4-9)10-2-1-5-13-8-10/h1-2,5,8-9,12H,3-4,6-7H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.5891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.246 g/mol  logS: -0.50745  SlogP: 1.2639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0868646  Sterimol/B1: 3.22275  Sterimol/B2: 3.2914  Sterimol/B3: 3.48718
  Sterimol/B4: 3.81917  Sterimol/L: 12.3798 
 
 Surface and Volume Properties
  Accessible surface: 392.768  Positive charged surface: 299.039  Negative charged surface: 93.7292  Volume: 191.625
  Hydrophobic surface: 318.292  Hydrophilic surface: 74.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03296399
PUBCHEM-ZINC05522272