MMsINC Database Search


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MMsINC code: MMs02769907

Type: Neutral
Formula: C₁₆H₁₇N₃O₂

SMILES:

O(C)c1ccc(cc1)-c1nc2ncccc2n1C(O)(C)C

InChI:

InChI=1/C16H17N3O2/c1-16(2,20)19-13-5-4-10-17-14(13)18-15(19)11-6-8-12(21-3)9-7-11/h4-10,20H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.661 kcal/mol

Physical Properties
Molecular Weight: 283.331 g/mol	logS: -4.92139	SlogP: 3.1033	Reactive groups: 0

Topological Properties
Globularity: 0.0653348	Sterimol/B1: 2.31391	Sterimol/B2: 3.39068	Sterimol/B3: 4.13779
Sterimol/B4: 5.83325	Sterimol/L: 15.7722

Surface and Volume Properties
Accessible surface: 496.925	Positive charged surface: 334.753	Negative charged surface: 162.172	Volume: 271.75
Hydrophobic surface: 377.895	Hydrophilic surface: 119.03

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.