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MMsINC code: MMs02213435

Type: Neutral
Formula: C₁₄H₁₀N₂O₂

SMILES:

OC(=O)C=1C=Cc2nc(cn2C=1)-c1ccccc1

InChI:

InChI=1/C14H10N2O2/c17-14(18)11-6-7-13-15-12(9-16(13)8-11)10-4-2-1-3-5-10/h1-9H,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1416 kcal/mol

Physical Properties
Molecular Weight: 238.246 g/mol	logS: -3.01633	SlogP: 2.5024	Reactive groups: 0

Topological Properties
Globularity: 1.13541e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09864	Sterimol/B3: 3.62049
Sterimol/B4: 4.51422	Sterimol/L: 15.8997

Surface and Volume Properties
Accessible surface: 453.241	Positive charged surface: 233.729	Negative charged surface: 219.512	Volume: 225.875
Hydrophobic surface: 328.438	Hydrophilic surface: 124.803

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02213436
NCID-ZINC00113944