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NCID-ZINC01655671

 MMsINC code: MMs02294270
Type: Tautomer
Formula: C11H14N2O2
SMILES:   O=C(NCc1nc(ccc1)C)\C=C(/O)\C
InChI:   InChI=1/C11H14N2O2/c1-8-4-3-5-10(13-8)7-12-11(15)6-9(2)14/h3-6,14H,7H2,1-2H3,(H,12,15)/b9-6-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.8842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.245 g/mol  logS: -0.92644  SlogP: 1.73442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0704378  Sterimol/B1: 2.27189  Sterimol/B2: 3.08441  Sterimol/B3: 3.61414
  Sterimol/B4: 6.04177  Sterimol/L: 14.1203 
 
 Surface and Volume Properties
  Accessible surface: 455.536  Positive charged surface: 289.211  Negative charged surface: 166.324  Volume: 207.75
  Hydrophobic surface: 354.413  Hydrophilic surface: 101.123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs02294268
NCID-ZINC01655671