MMsINC Database Search


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MMsINC code: MMs00004851

Type: Neutral
Formula: C₁₂H₉NO₂

SMILES:

O=CC(C=O)c1nc2c(cc1)cccc2

InChI:

InChI=1/C12H9NO2/c14-7-10(8-15)12-6-5-9-3-1-2-4-11(9)13-12/h1-8,10H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4998 kcal/mol

Physical Properties
Molecular Weight: 199.209 g/mol	logS: -2.10103	SlogP: 1.7162	Reactive groups: 1

Topological Properties
Globularity: 0.071134	Sterimol/B1: 3.31147	Sterimol/B2: 3.74314	Sterimol/B3: 4.00577
Sterimol/B4: 4.30747	Sterimol/L: 11.9923

Surface and Volume Properties
Accessible surface: 397.245	Positive charged surface: 204.529	Negative charged surface: 187.18	Volume: 187.625
Hydrophobic surface: 267.786	Hydrophilic surface: 129.459

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00004852
ACROSORGANICS-ZINC00153846