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CHEMBLOCK-ZINC02492082

 MMsINC code: MMs00532218
Type: Neutral
Formula: C12H14N2O2
SMILES:   O=C1Nc2c(C=C1CNCCO)cccc2
InChI:   InChI=1/C12H14N2O2/c15-6-5-13-8-10-7-9-3-1-2-4-11(9)14-12(10)16/h1-4,7,13,15H,5-6,8H2,(H,14,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.7836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.256 g/mol  logS: -1.78918  SlogP: 0.604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0741248  Sterimol/B1: 2.82481  Sterimol/B2: 3.05678  Sterimol/B3: 3.86109
  Sterimol/B4: 5.45401  Sterimol/L: 14.371 
 
 Surface and Volume Properties
  Accessible surface: 448.136  Positive charged surface: 306.512  Negative charged surface: 141.625  Volume: 214.75
  Hydrophobic surface: 313.591  Hydrophilic surface: 134.545
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00532219
CHEMBLOCK-ZINC02492082