MMsINC Database Search


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MMsINC code: MMs02815730

Type: Neutral
Formula: C₁₇H₁₅N₃O₂

SMILES:

Oc1nc(nc2c1cccc2)Cc1ccccc1NC(=O)C

InChI:

InChI=1/C17H15N3O2/c1-11(21)18-14-8-4-2-6-12(14)10-16-19-15-9-5-3-7-13(15)17(22)20-16/h2-9H,10H2,1H3,(H,18,21)(H,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4577 kcal/mol

Physical Properties
Molecular Weight: 293.326 g/mol	logS: -3.92793	SlogP: 2.88457	Reactive groups: 0

Topological Properties
Globularity: 0.114857	Sterimol/B1: 2.09888	Sterimol/B2: 3.36844	Sterimol/B3: 4.02298
Sterimol/B4: 8.95811	Sterimol/L: 12.9631

Surface and Volume Properties
Accessible surface: 514.654	Positive charged surface: 304.35	Negative charged surface: 204.722	Volume: 280.25
Hydrophobic surface: 407.832	Hydrophilic surface: 106.822

Pharmacophoric Properties
Hydrogen bond donors: 2	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.