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AURORAFEINCHEMIE-ZINC06667252

 MMsINC code: MMs00479754
Type: Tautomer
Formula: C10H10N2O2
SMILES:   O1CC\C(=C/Nc2ncccc2)\C1=O
InChI:   InChI=1/C10H10N2O2/c13-10-8(4-6-14-10)7-12-9-3-1-2-5-11-9/h1-3,5,7H,4,6H2,(H,11,12)/b8-7+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.4119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.202 g/mol  logS: -0.95555  SlogP: 1.3243  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0150615  Sterimol/B1: 2.67827  Sterimol/B2: 2.7236  Sterimol/B3: 3.3176
  Sterimol/B4: 4.76057  Sterimol/L: 13.231 
 
 Surface and Volume Properties
  Accessible surface: 391.335  Positive charged surface: 246.063  Negative charged surface: 145.272  Volume: 178
  Hydrophobic surface: 283.741  Hydrophilic surface: 107.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00479753
AURORAFEINCHEMIE-ZINC06667252