MMsINC Database Search


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MMsINC code: MMs01861374

Type: Neutral
Formula: C₁₈H₁₇N₃O₃

SMILES:

O(C)c1ccccc1-c1cnc(nc1-c1ccc(OC)cc1O)N

InChI:

InChI=1/C18H17N3O3/c1-23-11-7-8-13(15(22)9-11)17-14(10-20-18(19)21-17)12-5-3-4-6-16(12)24-2/h3-10,22H,1-2H3,(H2,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5867 kcal/mol

Physical Properties
Molecular Weight: 323.352 g/mol	logS: -5.17073	SlogP: 3.1156	Reactive groups: 0

Topological Properties
Globularity: 0.321767	Sterimol/B1: 2.82351	Sterimol/B2: 3.00511	Sterimol/B3: 6.29629
Sterimol/B4: 7.54946	Sterimol/L: 14.2273

Surface and Volume Properties
Accessible surface: 540.781	Positive charged surface: 402.56	Negative charged surface: 134.567	Volume: 306.25
Hydrophobic surface: 390.768	Hydrophilic surface: 150.013

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.