MMsINC Database Search


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MMsINC code: MMs01660641

Type: Neutral
Formula: C₁₆H₁₇N₃O₂

SMILES:

O(C(=O)c1c(C)c([nH]c1C)-c1nc2n(c1)C=CC=C2)CC

InChI:

InChI=1/C16H17N3O2/c1-4-21-16(20)14-10(2)15(17-11(14)3)12-9-19-8-6-5-7-13(19)18-12/h5-9,17H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7695 kcal/mol

Physical Properties
Molecular Weight: 283.331 g/mol	logS: -2.60572	SlogP: 3.16924	Reactive groups: 0

Topological Properties
Globularity: 0.04531	Sterimol/B1: 2.06584	Sterimol/B2: 2.71443	Sterimol/B3: 4.99239
Sterimol/B4: 6.53723	Sterimol/L: 17.1221

Surface and Volume Properties
Accessible surface: 547.802	Positive charged surface: 328.178	Negative charged surface: 219.624	Volume: 280.625
Hydrophobic surface: 441.853	Hydrophilic surface: 105.949

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.