MMsINC Database Search


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MMsINC code: MMs01320279

Type: Neutral
Formula: C₁₈H₁₅N₃O₂

SMILES:

O(CC(=O)N1CCc2c1cccc2)c1ncnc2c1cccc2

InChI:

InChI=1/C18H15N3O2/c22-17(21-10-9-13-5-1-4-8-16(13)21)11-23-18-14-6-2-3-7-15(14)19-12-20-18/h1-8,12H,9-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3937 kcal/mol

Physical Properties
Molecular Weight: 305.337 g/mol	logS: -4.57037	SlogP: 2.59787	Reactive groups: 0

Topological Properties
Globularity: 0.00768756	Sterimol/B1: 2.37953	Sterimol/B2: 2.38157	Sterimol/B3: 2.8077
Sterimol/B4: 6.6576	Sterimol/L: 16.5881

Surface and Volume Properties
Accessible surface: 545.033	Positive charged surface: 343.301	Negative charged surface: 196.652	Volume: 287.875
Hydrophobic surface: 434.785	Hydrophilic surface: 110.248

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.