MMsINC Database Search


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MMsINC code: MMs02249839

Type: Neutral
Formula: C₁₈H₁₃NO₂

SMILES:

OC(=O)c1ncc(cc1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C18H13NO2/c20-18(21)17-16(14-9-5-2-6-10-14)11-15(12-19-17)13-7-3-1-4-8-13/h1-12H,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.169 kcal/mol

Physical Properties
Molecular Weight: 275.307 g/mol	logS: -5.10182	SlogP: 4.1138	Reactive groups: 0

Topological Properties
Globularity: 0.0424784	Sterimol/B1: 2.93825	Sterimol/B2: 3.48671	Sterimol/B3: 3.53074
Sterimol/B4: 5.98866	Sterimol/L: 14.6695

Surface and Volume Properties
Accessible surface: 497.061	Positive charged surface: 260.115	Negative charged surface: 224.354	Volume: 269.5
Hydrophobic surface: 395.022	Hydrophilic surface: 102.039

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

MMs02249840
NCID-ZINC01595559