MMsINC Database Search


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MMsINC code: MMs03144668

Type: Neutral
Formula: C₁₈H₁₇N₃O₄

SMILES:

O1c2c(C=C(C(=O)Nc3ccc(OC)cc3)C1=N)c(cnc2C)CO

InChI:

InChI=1/C18H17N3O4/c1-10-16-14(11(9-22)8-20-10)7-15(17(19)25-16)18(23)21-12-3-5-13(24-2)6-4-12/h3-8,19,22H,9H2,1-2H3,(H,21,23)/b19-17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1265 kcal/mol

Physical Properties
Molecular Weight: 339.351 g/mol	logS: -3.85443	SlogP: 2.54909	Reactive groups: 0

Topological Properties
Globularity: 0.0204887	Sterimol/B1: 2.07682	Sterimol/B2: 2.76558	Sterimol/B3: 3.30199
Sterimol/B4: 8.52969	Sterimol/L: 18.1461

Surface and Volume Properties
Accessible surface: 584.861	Positive charged surface: 412.631	Negative charged surface: 172.23	Volume: 309.25
Hydrophobic surface: 418.756	Hydrophilic surface: 166.105

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

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Ions/Tautomers related molecules: no related molecules available.