MMsINC Database Search


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MMsINC code: MMs02231958

Type: Neutral
Formula: C₁₈H₁₇N₃O₃

SMILES:

o1nc(-c2ccccc2)c(NC(OC(C)c2cccnc2)=O)c1C

InChI:

InChI=1/C18H17N3O3/c1-12(15-9-6-10-19-11-15)23-18(22)20-16-13(2)24-21-17(16)14-7-4-3-5-8-14/h3-12H,1-2H3,(H,20,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3581 kcal/mol

Physical Properties
Molecular Weight: 323.352 g/mol	logS: -3.85568	SlogP: 4.45022	Reactive groups: 0

Topological Properties
Globularity: 0.070606	Sterimol/B1: 2.40095	Sterimol/B2: 3.20934	Sterimol/B3: 4.45849
Sterimol/B4: 8.97497	Sterimol/L: 16.6637

Surface and Volume Properties
Accessible surface: 578.269	Positive charged surface: 346.511	Negative charged surface: 231.758	Volume: 306.25
Hydrophobic surface: 483.532	Hydrophilic surface: 94.737

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.