MMsINC Database Search


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MMsINC code: MMs00441574

Type: Neutral
Formula: C₁₃H₁₀N₂O₃

SMILES:

OC(=O)\C=C/C(=O)Nc1c2ncccc2ccc1

InChI:

InChI=1/C13H10N2O3/c16-11(6-7-12(17)18)15-10-5-1-3-9-4-2-8-14-13(9)10/h1-8H,(H,15,16)(H,17,18)/b7-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9407 kcal/mol

Physical Properties
Molecular Weight: 242.234 g/mol	logS: -2.67717	SlogP: 1.8141	Reactive groups: 0

Topological Properties
Globularity: 0.0507867	Sterimol/B1: 2.54693	Sterimol/B2: 2.80681	Sterimol/B3: 3.72607
Sterimol/B4: 7.09193	Sterimol/L: 13.9687

Surface and Volume Properties
Accessible surface: 450.714	Positive charged surface: 265.436	Negative charged surface: 180.17	Volume: 219.125
Hydrophobic surface: 312.082	Hydrophilic surface: 138.632

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00441575
ASINEX-ZINC06059349