MMsINC Database Search


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MMsINC code: MMs02113412

Type: Neutral
Formula: C₁₆H₁₀N₂O₃

SMILES:

O1c2c(cccc2)C(=O)c2cc3c(nc12)C=CN(C)C3=O

InChI:

InChI=1/C16H10N2O3/c1-18-7-6-12-10(16(18)20)8-11-14(19)9-4-2-3-5-13(9)21-15(11)17-12/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2656 kcal/mol

Physical Properties
Molecular Weight: 278.267 g/mol	logS: -3.64779	SlogP: 2.4746	Reactive groups: 0

Topological Properties
Globularity: 0.00655436	Sterimol/B1: 2.3941	Sterimol/B2: 2.58369	Sterimol/B3: 3.7254
Sterimol/B4: 5.00827	Sterimol/L: 15.606

Surface and Volume Properties
Accessible surface: 471.219	Positive charged surface: 276.795	Negative charged surface: 194.424	Volume: 246.5
Hydrophobic surface: 363.786	Hydrophilic surface: 107.433

Pharmacophoric Properties
Hydrogen bond donors: 0	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.