MMsINC Database Search


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MMsINC code: MMs00376171

Type: Neutral
Formula: C₁₅H₁₄N₂O₄

SMILES:

O1C(Nc2ncccc2)c2c(c(OC)c(OC)cc2)C1=O

InChI:

InChI=1/C15H14N2O4/c1-19-10-7-6-9-12(13(10)20-2)15(18)21-14(9)17-11-5-3-4-8-16-11/h3-8,14H,1-2H3,(H,16,17)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4884 kcal/mol

Physical Properties
Molecular Weight: 286.287 g/mol	logS: -2.51442	SlogP: 2.4754	Reactive groups: 0

Topological Properties
Globularity: 0.0664637	Sterimol/B1: 2.07146	Sterimol/B2: 3.34849	Sterimol/B3: 3.85939
Sterimol/B4: 7.2825	Sterimol/L: 15.7772

Surface and Volume Properties
Accessible surface: 517.876	Positive charged surface: 365.109	Negative charged surface: 152.766	Volume: 261.375
Hydrophobic surface: 401.286	Hydrophilic surface: 116.59

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.