MMsINC Database Search


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MMsINC code: MMs02140773

Type: Neutral
Formula: C₁₄H₁₀N₂O₂

SMILES:

Oc1ccc(cc1)C=1NC(=O)c2c(N=1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1739 kcal/mol

Physical Properties
Molecular Weight: 238.246 g/mol	logS: -3.5974	SlogP: 2.2139	Reactive groups: 0

Topological Properties
Globularity: 0.00197724	Sterimol/B1: 2.097	Sterimol/B2: 2.24424	Sterimol/B3: 3.94823
Sterimol/B4: 4.98042	Sterimol/L: 14.7617

Surface and Volume Properties
Accessible surface: 443.454	Positive charged surface: 239.286	Negative charged surface: 204.168	Volume: 221.875
Hydrophobic surface: 316.533	Hydrophilic surface: 126.921

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: no related molecules available.