MMsINC Database Search


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MMsINC code: MMs00660062

Type: Neutral
Formula: C₂₁H₁₇N₃O₃

SMILES:

o1c2cccnc2nc1-c1cccc(NC(=O)c2ccc(OC)cc2)c1C

InChI:

InChI=1/C21H17N3O3/c1-13-16(21-24-19-18(27-21)7-4-12-22-19)5-3-6-17(13)23-20(25)14-8-10-15(26-2)11-9-14/h3-12H,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.285 kcal/mol

Physical Properties
Molecular Weight: 359.385 g/mol	logS: -7.33287	SlogP: 4.45912	Reactive groups: 0

Topological Properties
Globularity: 0.0171222	Sterimol/B1: 2.76999	Sterimol/B2: 3.19699	Sterimol/B3: 3.79406
Sterimol/B4: 6.81386	Sterimol/L: 19.7525

Surface and Volume Properties
Accessible surface: 615.962	Positive charged surface: 389.261	Negative charged surface: 226.701	Volume: 338.125
Hydrophobic surface: 518.546	Hydrophilic surface: 97.416

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.