MMsINC Database Search


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MMsINC code: MMs02129389

Type: Tautomer
Formula: C₁₃H₁₀N₂O₂

SMILES:

O=C(CC(=O)c1ncccc1)c1ncccc1

InChI:

InChI=1/C13H10N2O2/c16-12(10-5-1-3-7-14-10)9-13(17)11-6-2-4-8-15-11/h1-8H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.423 kcal/mol

Physical Properties
Molecular Weight: 226.235 g/mol	logS: -1.46052	SlogP: 1.9323	Reactive groups: 0

Topological Properties
Globularity: 0.0040895	Sterimol/B1: 2.3732	Sterimol/B2: 2.37689	Sterimol/B3: 3.35523
Sterimol/B4: 4.69214	Sterimol/L: 14.9545

Surface and Volume Properties
Accessible surface: 448.731	Positive charged surface: 284.79	Negative charged surface: 163.941	Volume: 217.5
Hydrophobic surface: 359.782	Hydrophilic surface: 88.949

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Parent related molecule:

MMs02129388
MAYBRIDGE-ZINC00084422