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MMsINC code: MMs01535420

Type: Neutral
Formula: C₁₂H₁₀N₂O₂

SMILES:

OC(=O)\C=C\c1cn(nc1)-c1ccccc1

InChI:

InChI=1/C12H10N2O2/c15-12(16)7-6-10-8-13-14(9-10)11-4-2-1-3-5-11/h1-9H,(H,15,16)/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1207 kcal/mol

Physical Properties
Molecular Weight: 214.224 g/mol	logS: -2.01401	SlogP: 1.9701	Reactive groups: 0

Topological Properties
Globularity: 1.30178e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09921	Sterimol/B3: 3.56274
Sterimol/B4: 4.06613	Sterimol/L: 15.7999

Surface and Volume Properties
Accessible surface: 434.025	Positive charged surface: 215.647	Negative charged surface: 218.379	Volume: 207.125
Hydrophobic surface: 301.253	Hydrophilic surface: 132.772

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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Ions/Tautomers related molecules

MMs01535421
ENAMINE-ZINC04218467