MMsINC Database Search


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MMsINC code: MMs00080938

Type: Neutral
Formula: C₁₅H₁₀N₂O₃

SMILES:

O1c2c(cccc2)C(=O)\C(=C/Nc2ncccc2)\C1=O

InChI:

InChI=1/C15H10N2O3/c18-14-10-5-1-2-6-12(10)20-15(19)11(14)9-17-13-7-3-4-8-16-13/h1-9H,(H,16,17)/b11-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3776 kcal/mol

Physical Properties
Molecular Weight: 266.256 g/mol	logS: -3.52261	SlogP: 2.1793	Reactive groups: 1

Topological Properties
Globularity: 0.0129502	Sterimol/B1: 2.34567	Sterimol/B2: 2.98221	Sterimol/B3: 3.33042
Sterimol/B4: 4.95563	Sterimol/L: 16.1921

Surface and Volume Properties
Accessible surface: 481.35	Positive charged surface: 251.991	Negative charged surface: 229.36	Volume: 241.625
Hydrophobic surface: 352.693	Hydrophilic surface: 128.657

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.