MMsINC Database Search


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MMsINC code: MMs02351810

Type: Neutral
Formula: C₁₈H₁₄N₂O₃

SMILES:

O=C1N2C(=CC(C(OC)=O)=C1C)c1nc3c(cc1C2)cccc3

InChI:

InChI=1/C18H14N2O3/c1-10-13(18(22)23-2)8-15-16-12(9-20(15)17(10)21)7-11-5-3-4-6-14(11)19-16/h3-8H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7846 kcal/mol

Physical Properties
Molecular Weight: 306.321 g/mol	logS: -3.94962	SlogP: 2.6874	Reactive groups: 0

Topological Properties
Globularity: 0.0086691	Sterimol/B1: 2.41241	Sterimol/B2: 2.50914	Sterimol/B3: 3.31099
Sterimol/B4: 7.57563	Sterimol/L: 15.3927

Surface and Volume Properties
Accessible surface: 528.952	Positive charged surface: 347.22	Negative charged surface: 177.207	Volume: 284.625
Hydrophobic surface: 430.813	Hydrophilic surface: 98.139

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.