MMsINC Database Search


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MMsINC code: MMs03255879

Type: Neutral
Formula: C₂₁H₁₇N₃O₃

SMILES:

Oc1cc(NC(=O)/C(/NC(=O)c2ccccc2)=C/c2cccnc2)ccc1

InChI:

InChI=1/C21H17N3O3/c25-18-10-4-9-17(13-18)23-21(27)19(12-15-6-5-11-22-14-15)24-20(26)16-7-2-1-3-8-16/h1-14,25H,(H,23,27)(H,24,26)/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.098 kcal/mol

Physical Properties
Molecular Weight: 359.385 g/mol	logS: -4.24662	SlogP: 3.1968	Reactive groups: 0

Topological Properties
Globularity: 0.0595575	Sterimol/B1: 3.35713	Sterimol/B2: 3.67642	Sterimol/B3: 5.50348
Sterimol/B4: 6.4	Sterimol/L: 16.0335

Surface and Volume Properties
Accessible surface: 610.707	Positive charged surface: 374.83	Negative charged surface: 235.877	Volume: 339.5
Hydrophobic surface: 490.744	Hydrophilic surface: 119.963

Pharmacophoric Properties
Hydrogen bond donors: 3	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.