MMsINC Database Search


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MMsINC code: MMs00736664

Type: Neutral
Formula: C₁₆H₁₇N₃O₂

SMILES:

O(CCn1c2c(nc1N)cccc2)c1ccccc1OC

InChI:

InChI=1/C16H17N3O2/c1-20-14-8-4-5-9-15(14)21-11-10-19-13-7-3-2-6-12(13)18-16(19)17/h2-9H,10-11H2,1H3,(H2,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3278 kcal/mol

Physical Properties
Molecular Weight: 283.331 g/mol	logS: -3.91631	SlogP: 2.9725	Reactive groups: 0

Topological Properties
Globularity: 0.125266	Sterimol/B1: 2.48364	Sterimol/B2: 4.68956	Sterimol/B3: 4.95017
Sterimol/B4: 6.67647	Sterimol/L: 15.214

Surface and Volume Properties
Accessible surface: 540.838	Positive charged surface: 360.363	Negative charged surface: 180.475	Volume: 277.125
Hydrophobic surface: 433.177	Hydrophilic surface: 107.661

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.