MMsINC Database Search


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MMsINC code: MMs00091910

Type: Neutral
Formula: C₁₆H₁₂N₂O₃

SMILES:

O1c2c(C=C(C(=O)NCc3ncccc3)C1=O)cccc2

InChI:

InChI=1/C16H12N2O3/c19-15(18-10-12-6-3-4-8-17-12)13-9-11-5-1-2-7-14(11)21-16(13)20/h1-9H,10H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8241 kcal/mol

Physical Properties
Molecular Weight: 280.283 g/mol	logS: -3.61584	SlogP: 1.9668	Reactive groups: 0

Topological Properties
Globularity: 0.0361444	Sterimol/B1: 3.36092	Sterimol/B2: 3.80648	Sterimol/B3: 4.11549
Sterimol/B4: 4.5385	Sterimol/L: 16.5184

Surface and Volume Properties
Accessible surface: 514.706	Positive charged surface: 296.107	Negative charged surface: 218.599	Volume: 258.125
Hydrophobic surface: 403.37	Hydrophilic surface: 111.336

Pharmacophoric Properties
Hydrogen bond donors: 1	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.