MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00070533

Type: Tautomer
Formula: C₁₈H₁₆N₂O₃

SMILES:

O=C1/C(=C(/O)\C)/C(N(Cc2cccnc2)C1=O)c1ccccc1

InChI:

InChI=1/C18H16N2O3/c1-12(21)15-16(14-7-3-2-4-8-14)20(18(23)17(15)22)11-13-6-5-9-19-10-13/h2-10,16,21H,11H2,1H3/b15-12-/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9735 kcal/mol

Physical Properties
Molecular Weight: 308.337 g/mol	logS: -2.61182	SlogP: 2.9281	Reactive groups: 1

Topological Properties
Globularity: 0.288224	Sterimol/B1: 2.40589	Sterimol/B2: 4.06987	Sterimol/B3: 6.25604
Sterimol/B4: 6.26445	Sterimol/L: 12.9283

Surface and Volume Properties
Accessible surface: 521.234	Positive charged surface: 305.495	Negative charged surface: 215.739	Volume: 292.875
Hydrophobic surface: 391.354	Hydrophilic surface: 129.88

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

search links for this molecule:

Parent related molecule:

MMs00070531
ASINEX-ZINC00077932