MMsINC Database Search


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MMsINC code: MMs03953261

Type: Neutral
Formula: C₁₇H₁₅N₃O₃

SMILES:

O(C)c1ccc(OC)cc1\C=N\N=C/1\c2c(NC\1=O)cccc2

InChI:

InChI=1/C17H15N3O3/c1-22-12-7-8-15(23-2)11(9-12)10-18-20-16-13-5-3-4-6-14(13)19-17(16)21/h3-10H,1-2H3,(H,19,20,21)/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.016 kcal/mol

Physical Properties
Molecular Weight: 309.325 g/mol	logS: -4.24339	SlogP: 2.4791	Reactive groups: 0

Topological Properties
Globularity: 0.00413304	Sterimol/B1: 2.374	Sterimol/B2: 2.37894	Sterimol/B3: 3.053
Sterimol/B4: 6.16068	Sterimol/L: 18.4105

Surface and Volume Properties
Accessible surface: 549.248	Positive charged surface: 399.426	Negative charged surface: 149.822	Volume: 292.5
Hydrophobic surface: 441.219	Hydrophilic surface: 108.029

Pharmacophoric Properties
Hydrogen bond donors: 1	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.