MMsINC Database Search


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MMsINC code: MMs02194714

Type: Neutral
Formula: C₁₈H₁₅N₃O₃

SMILES:

O(C(=O)c1nc(ccc1)C(=O)Nc1cc2c(nc1)cccc2)CC

InChI:

InChI=1/C18H15N3O3/c1-2-24-18(23)16-9-5-8-15(21-16)17(22)20-13-10-12-6-3-4-7-14(12)19-11-13/h3-11H,2H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.715 kcal/mol

Physical Properties
Molecular Weight: 321.336 g/mol	logS: -3.70005	SlogP: 3.0588	Reactive groups: 0

Topological Properties
Globularity: 0.0176007	Sterimol/B1: 2.21047	Sterimol/B2: 2.46628	Sterimol/B3: 3.20755
Sterimol/B4: 9.55415	Sterimol/L: 16.6656

Surface and Volume Properties
Accessible surface: 584.923	Positive charged surface: 359.135	Negative charged surface: 220.597	Volume: 300.125
Hydrophobic surface: 440.387	Hydrophilic surface: 144.536

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.