MMsINC Database Search


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MMsINC code: MMs02819020

Type: Neutral
Formula: C₁₅H₈N₂O₂

SMILES:

O=C1c2c(-c3nc4n(c3C1=O)C=CC=C4)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3104 kcal/mol

Physical Properties
Molecular Weight: 248.241 g/mol	logS: -3.92248	SlogP: 2.4266	Reactive groups: 0

Topological Properties
Globularity: 1.04373e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09999	Sterimol/B3: 2.61164
Sterimol/B4: 6.46082	Sterimol/L: 13.7821

Surface and Volume Properties
Accessible surface: 430.189	Positive charged surface: 207.675	Negative charged surface: 222.514	Volume: 222.875
Hydrophobic surface: 333.266	Hydrophilic surface: 96.923

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.