MMsINC Database Search


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MMsINC code: MMs01222067

Type: Neutral
Formula: C₁₅H₈N₂O₂

SMILES:

O=C1c2c(N3C1=Nc1c(cccc1)C3=O)cccc2

InChI:

InChI=1/C15H8N2O2/c18-13-10-6-2-4-8-12(10)17-14(13)16-11-7-3-1-5-9(11)15(17)19/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3885 kcal/mol

Physical Properties
Molecular Weight: 248.241 g/mol	logS: -4.36307	SlogP: 2.5733	Reactive groups: 0

Topological Properties
Globularity: 2.13217e-07	Sterimol/B1: 2.09786	Sterimol/B2: 2.09908	Sterimol/B3: 3.04816
Sterimol/B4: 5.89049	Sterimol/L: 14.199

Surface and Volume Properties
Accessible surface: 433.509	Positive charged surface: 220.8	Negative charged surface: 212.708	Volume: 225.25
Hydrophobic surface: 328.015	Hydrophilic surface: 105.494

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.