MMsINC Database Search


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MMsINC code: MMs01593803

Type: Neutral
Formula: C₁₅H₁₅N₃O₃

SMILES:

O(C)c1cc(O)c(cc1)/C(=N\NC(=O)c1cccnc1)/C

InChI:

InChI=1/C15H15N3O3/c1-10(13-6-5-12(21-2)8-14(13)19)17-18-15(20)11-4-3-7-16-9-11/h3-9,19H,1-2H3,(H,18,20)/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.015 kcal/mol

Physical Properties
Molecular Weight: 285.303 g/mol	logS: -2.2746	SlogP: 1.9498	Reactive groups: 0

Topological Properties
Globularity: 0.00537032	Sterimol/B1: 2.01591	Sterimol/B2: 2.32436	Sterimol/B3: 2.5013
Sterimol/B4: 6.23312	Sterimol/L: 18.5882

Surface and Volume Properties
Accessible surface: 523.752	Positive charged surface: 359.361	Negative charged surface: 164.391	Volume: 270.75
Hydrophobic surface: 410.34	Hydrophilic surface: 113.412

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules: no related molecules available.