MMsINC Database Search


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MMsINC code: MMs03315200

Type: Neutral
Formula: C₂₁H₁₅N₃O

SMILES:

o1c2c(nc1-c1cc3nc([nH]c3cc1)Cc1ccccc1)cccc2

InChI:

InChI=1/C21H15N3O/c1-2-6-14(7-3-1)12-20-22-16-11-10-15(13-18(16)23-20)21-24-17-8-4-5-9-19(17)25-21/h1-11,13H,12H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4874 kcal/mol

Physical Properties
Molecular Weight: 325.371 g/mol	logS: -6.755	SlogP: 4.96187	Reactive groups: 0

Topological Properties
Globularity: 0.0387681	Sterimol/B1: 2.66293	Sterimol/B2: 3.02617	Sterimol/B3: 4.74361
Sterimol/B4: 7.68617	Sterimol/L: 17.8418

Surface and Volume Properties
Accessible surface: 600.912	Positive charged surface: 349.479	Negative charged surface: 251.433	Volume: 314.625
Hydrophobic surface: 523.282	Hydrophilic surface: 77.63

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.