MMsINC Database Search


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MMsINC code: MMs01920559

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

Oc1cc(C)c(N=Nc2ccccc2C(O)=O)cc1C(C)C

InChI:

InChI=1/C17H18N2O3/c1-10(2)13-9-15(11(3)8-16(13)20)19-18-14-7-5-4-6-12(14)17(21)22/h4-10,20H,1-3H3,(H,21,22)/b19-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5404 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -4.23651	SlogP: 4.93762	Reactive groups: 0

Topological Properties
Globularity: 0.046013	Sterimol/B1: 2.23588	Sterimol/B2: 3.61557	Sterimol/B3: 3.63192
Sterimol/B4: 9.3644	Sterimol/L: 14.6427

Surface and Volume Properties
Accessible surface: 544.483	Positive charged surface: 333.944	Negative charged surface: 210.539	Volume: 290.75
Hydrophobic surface: 384.544	Hydrophilic surface: 159.939

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

search links for this molecule:

Ions/Tautomers related molecules

MMs01920560
IBS-ZINC05066034