MMsINC Database Search


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MMsINC code: MMs00130666

Type: Neutral
Formula: C₁₇H₁₅N₃O₂

SMILES:

O(CC)c1ccccc1NC(=O)c1cc2nccnc2cc1

InChI:

InChI=1/C17H15N3O2/c1-2-22-16-6-4-3-5-14(16)20-17(21)12-7-8-13-15(11-12)19-10-9-18-13/h3-11H,2H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.729 kcal/mol

Physical Properties
Molecular Weight: 293.326 g/mol	logS: -3.03166	SlogP: 3.2808	Reactive groups: 0

Topological Properties
Globularity: 0.0157026	Sterimol/B1: 2.00362	Sterimol/B2: 2.35456	Sterimol/B3: 3.07425
Sterimol/B4: 8.85603	Sterimol/L: 15.7352

Surface and Volume Properties
Accessible surface: 545.033	Positive charged surface: 360.963	Negative charged surface: 184.07	Volume: 278.625
Hydrophobic surface: 437.513	Hydrophilic surface: 107.52

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.