MMsINC Database Search


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MMsINC code: MMs01974400

Type: Neutral
Formula: C₁₇H₁₅N₃O₂

SMILES:

O1CCOc2c1cc(Nc1ncnc3c1cc(cc3)C)cc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.238 kcal/mol

Physical Properties
Molecular Weight: 293.326 g/mol	logS: -4.78952	SlogP: 3.45302	Reactive groups: 0

Topological Properties
Globularity: 0.0254835	Sterimol/B1: 2.56343	Sterimol/B2: 2.65768	Sterimol/B3: 3.43504
Sterimol/B4: 6.73686	Sterimol/L: 16.3038

Surface and Volume Properties
Accessible surface: 519.05	Positive charged surface: 354.878	Negative charged surface: 159.056	Volume: 275.75
Hydrophobic surface: 427.015	Hydrophilic surface: 92.035

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.