MMsINC Database Search


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MMsINC code: MMs03720405

Type: Neutral
Formula: C₁₇H₁₅N₃O₂

SMILES:

Oc1nc(nc2c1cccc2)C(=O)Nc1ccccc1CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9232 kcal/mol

Physical Properties
Molecular Weight: 293.326 g/mol	logS: -4.56123	SlogP: 3.15007	Reactive groups: 0

Topological Properties
Globularity: 0.0231881	Sterimol/B1: 2.39047	Sterimol/B2: 2.4886	Sterimol/B3: 3.41013
Sterimol/B4: 7.39402	Sterimol/L: 16.1872

Surface and Volume Properties
Accessible surface: 539.668	Positive charged surface: 309.528	Negative charged surface: 223.652	Volume: 280.375
Hydrophobic surface: 388.632	Hydrophilic surface: 151.036

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.