MMsINC Database Search


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MMsINC code: MMs01972715

Type: Neutral
Formula: C₁₆H₁₂N₂O₂

SMILES:

OC(=O)\C=C\c1nc(n2c1C=CC=C2)-c1ccccc1

InChI:

InChI=1/C16H12N2O2/c19-15(20)10-9-13-14-8-4-5-11-18(14)16(17-13)12-6-2-1-3-7-12/h1-11H,(H,19,20)/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0192 kcal/mol

Physical Properties
Molecular Weight: 264.284 g/mol	logS: -4.25062	SlogP: 3.1454	Reactive groups: 0

Topological Properties
Globularity: 0.0163889	Sterimol/B1: 2.62319	Sterimol/B2: 2.659	Sterimol/B3: 3.15007
Sterimol/B4: 8.21615	Sterimol/L: 14.2833

Surface and Volume Properties
Accessible surface: 487.446	Positive charged surface: 247.454	Negative charged surface: 239.991	Volume: 252.375
Hydrophobic surface: 381.875	Hydrophilic surface: 105.571

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

MMs01972716
IFLAB-ZINC00070013