MMsINC Database Search


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MMsINC code: MMs00077528

Type: Neutral
Formula: C₂₁H₁₅N₃O

SMILES:

O=C(Nc1ncccc1)c1cc(nc2c1cccc2)-c1ccccc1

InChI:

InChI=1/C21H15N3O/c25-21(24-20-12-6-7-13-22-20)17-14-19(15-8-2-1-3-9-15)23-18-11-5-4-10-16(17)18/h1-14H,(H,22,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.25 kcal/mol

Physical Properties
Molecular Weight: 325.371 g/mol	logS: -5.39171	SlogP: 4.5491	Reactive groups: 0

Topological Properties
Globularity: 0.000557128	Sterimol/B1: 2.1943	Sterimol/B2: 2.21891	Sterimol/B3: 2.73602
Sterimol/B4: 10.4257	Sterimol/L: 16.5972

Surface and Volume Properties
Accessible surface: 586.291	Positive charged surface: 321.739	Negative charged surface: 253.481	Volume: 315.875
Hydrophobic surface: 519.335	Hydrophilic surface: 66.956

Pharmacophoric Properties
Hydrogen bond donors: 1	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.