MMsINC Database Search


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MMsINC code: MMs00255879

Type: Neutral
Formula: C₁₅H₉NO₃

SMILES:

O=C1c2c(N(C(=O)c3ccccc3)C1=O)cccc2

InChI:

InChI=1/C15H9NO3/c17-13-11-8-4-5-9-12(11)16(15(13)19)14(18)10-6-2-1-3-7-10/h1-9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.03 kcal/mol

Physical Properties
Molecular Weight: 251.241 g/mol	logS: -4.08994	SlogP: 2.0563	Reactive groups: 0

Topological Properties
Globularity: 0.0445218	Sterimol/B1: 2.86128	Sterimol/B2: 3.10371	Sterimol/B3: 3.89328
Sterimol/B4: 4.77625	Sterimol/L: 14.3072

Surface and Volume Properties
Accessible surface: 442.592	Positive charged surface: 220.045	Negative charged surface: 222.547	Volume: 227.625
Hydrophobic surface: 336.731	Hydrophilic surface: 105.861

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: no related molecules available.