MMsINC Database Search


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MMsINC code: MMs01370082

Type: Neutral
Formula: C₁₆H₁₄N₂O₃

SMILES:

o1nc(C)c(COC(=O)c2nc3c(cc2)cccc3)c1C

InChI:

InChI=1/C16H14N2O3/c1-10-13(11(2)21-18-10)9-20-16(19)15-8-7-12-5-3-4-6-14(12)17-15/h3-8H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5018 kcal/mol

Physical Properties
Molecular Weight: 282.299 g/mol	logS: -3.5491	SlogP: 3.46304	Reactive groups: 0

Topological Properties
Globularity: 0.141085	Sterimol/B1: 2.03818	Sterimol/B2: 4.22838	Sterimol/B3: 5.26142
Sterimol/B4: 7.16715	Sterimol/L: 14.6709

Surface and Volume Properties
Accessible surface: 530.169	Positive charged surface: 286.045	Negative charged surface: 239.258	Volume: 267
Hydrophobic surface: 438.246	Hydrophilic surface: 91.923

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.