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PUBCHEM-ZINC02387191

 MMsINC code: MMs02886641
Type: Neutral
Formula: C11H14N2O
SMILES:   O=C(C1CCN(C1)C)c1cccnc1
InChI:   InChI=1/C11H14N2O/c1-13-6-4-10(8-13)11(14)9-3-2-5-12-7-9/h2-3,5,7,10H,4,6,8H2,1H3/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.246 g/mol  logS: -0.43663  SlogP: 1.216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0766822  Sterimol/B1: 2.17081  Sterimol/B2: 2.78888  Sterimol/B3: 3.52348
  Sterimol/B4: 5.25442  Sterimol/L: 12.7847 
 
 Surface and Volume Properties
  Accessible surface: 399.738  Positive charged surface: 313.525  Negative charged surface: 86.2127  Volume: 195.5
  Hydrophobic surface: 352.181  Hydrophilic surface: 47.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02886642
PUBCHEM-ZINC02387191