MMsINC Database Search


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MMsINC code: MMs00188547

Type: Neutral
Formula: C₂₁H₁₇N₃O₃

SMILES:

o1c2cccnc2nc1-c1ccc(NC(=O)c2ccc(OCC)cc2)cc1

InChI:

InChI=1/C21H17N3O3/c1-2-26-17-11-7-14(8-12-17)20(25)23-16-9-5-15(6-10-16)21-24-19-18(27-21)4-3-13-22-19/h3-13H,2H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.518 kcal/mol

Physical Properties
Molecular Weight: 359.385 g/mol	logS: -7.49961	SlogP: 4.5408	Reactive groups: 0

Topological Properties
Globularity: 0.00759758	Sterimol/B1: 2.46202	Sterimol/B2: 3.13976	Sterimol/B3: 3.47321
Sterimol/B4: 4.60061	Sterimol/L: 22.8816

Surface and Volume Properties
Accessible surface: 638.278	Positive charged surface: 392.371	Negative charged surface: 245.907	Volume: 338.75
Hydrophobic surface: 508.54	Hydrophilic surface: 129.738

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.