MMsINC Database Search


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MMsINC code: MMs00066296

Type: Neutral
Formula: C₁₄H₉NO₂

SMILES:

O=C1NC(=O)c2c1cc(cc2)-c1ccccc1

InChI:

InChI=1/C14H9NO2/c16-13-11-7-6-10(8-12(11)14(17)15-13)9-4-2-1-3-5-9/h1-8H,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2048 kcal/mol

Physical Properties
Molecular Weight: 223.231 g/mol	logS: -4.4671	SlogP: 2.2372	Reactive groups: 0

Topological Properties
Globularity: 6.16439e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10472	Sterimol/B3: 4.12484
Sterimol/B4: 4.61732	Sterimol/L: 13.5198

Surface and Volume Properties
Accessible surface: 420.172	Positive charged surface: 194.526	Negative charged surface: 214.575	Volume: 208.5
Hydrophobic surface: 283.49	Hydrophilic surface: 136.682

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.