MMsINC Database Search


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MMsINC code: MMs01740357

Type: Neutral
Formula: C₂₁H₁₇N₃O₂

SMILES:

o1nc(nc1-c1ccc(cc1)C)-c1ccc(nc1OC)-c1ccccc1

InChI:

InChI=1/C21H17N3O2/c1-14-8-10-16(11-9-14)20-23-19(24-26-20)17-12-13-18(22-21(17)25-2)15-6-4-3-5-7-15/h3-13H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.01 kcal/mol

Physical Properties
Molecular Weight: 343.386 g/mol	logS: -8.01017	SlogP: 4.78262	Reactive groups: 0

Topological Properties
Globularity: 0.00269951	Sterimol/B1: 2.37207	Sterimol/B2: 2.51266	Sterimol/B3: 3.79039
Sterimol/B4: 7.08828	Sterimol/L: 20.4738

Surface and Volume Properties
Accessible surface: 626.717	Positive charged surface: 362.946	Negative charged surface: 258.236	Volume: 333.625
Hydrophobic surface: 558.172	Hydrophilic surface: 68.545

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.