MMsINC Database Search


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MMsINC code: MMs00833787

Type: Neutral
Formula: C₂₁H₁₇N₃O

SMILES:

O(C)c1ccc(Nc2nc(nc3c2cccc3)-c2ccccc2)cc1

InChI:

InChI=1/C21H17N3O/c1-25-17-13-11-16(12-14-17)22-21-18-9-5-6-10-19(18)23-20(24-21)15-7-3-2-4-8-15/h2-14H,1H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3329 kcal/mol

Physical Properties
Molecular Weight: 327.387 g/mol	logS: -6.80204	SlogP: 5.049	Reactive groups: 0

Topological Properties
Globularity: 0.0317792	Sterimol/B1: 2.52878	Sterimol/B2: 3.64327	Sterimol/B3: 4.96834
Sterimol/B4: 7.80898	Sterimol/L: 16.077

Surface and Volume Properties
Accessible surface: 580.175	Positive charged surface: 342.88	Negative charged surface: 225.656	Volume: 323.75
Hydrophobic surface: 527.271	Hydrophilic surface: 52.904

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.