MMsINC Database Search


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MMsINC code: MMs00995596

Type: Neutral
Formula: C₂₁H₁₇N₃O₃

SMILES:

o1nc(nc1-c1cc(OC)ccc1)-c1ccc(nc1OC)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.791 kcal/mol

Physical Properties
Molecular Weight: 359.385 g/mol	logS: -7.58663	SlogP: 4.4828	Reactive groups: 0

Topological Properties
Globularity: 0.00246998	Sterimol/B1: 2.37331	Sterimol/B2: 2.38699	Sterimol/B3: 5.0699
Sterimol/B4: 5.54945	Sterimol/L: 21.3493

Surface and Volume Properties
Accessible surface: 630.006	Positive charged surface: 394.951	Negative charged surface: 229.736	Volume: 342.875
Hydrophobic surface: 554.543	Hydrophilic surface: 75.463

Pharmacophoric Properties
Hydrogen bond donors: 0	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.