MMsINC Database Search


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MMsINC code: MMs00091236

Type: Neutral
Formula: C₁₅H₁₂N₂O₂

SMILES:

OC(=O)c1cc2nc([nH]c2cc1)Cc1ccccc1

InChI:

InChI=1/C15H12N2O2/c18-15(19)11-6-7-12-13(9-11)17-14(16-12)8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H,16,17)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7509 kcal/mol

Physical Properties
Molecular Weight: 252.273 g/mol	logS: -3.40873	SlogP: 2.85187	Reactive groups: 0

Topological Properties
Globularity: 0.0813709	Sterimol/B1: 3.02115	Sterimol/B2: 3.04116	Sterimol/B3: 4.64066
Sterimol/B4: 5.5781	Sterimol/L: 14.6058

Surface and Volume Properties
Accessible surface: 480.795	Positive charged surface: 279.878	Negative charged surface: 200.918	Volume: 240
Hydrophobic surface: 345.586	Hydrophilic surface: 135.209

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

MMs00091237
ASINEX-ZINC00201211