MMsINC Database Search


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MMsINC code: MMs00074239

Type: Neutral
Formula: C₁₇H₁₆N₄O₃

SMILES:

O(C)c1c(cccc1OC)-c1c(C#N)c(nc(OCC)c1C#N)N

InChI:

InChI=1/C17H16N4O3/c1-4-24-17-12(9-19)14(11(8-18)16(20)21-17)10-6-5-7-13(22-2)15(10)23-3/h5-7H,4H2,1-3H3,(H2,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3737 kcal/mol

Physical Properties
Molecular Weight: 324.34 g/mol	logS: -4.07673	SlogP: 2.49007	Reactive groups: 0

Topological Properties
Globularity: 0.122772	Sterimol/B1: 2.65162	Sterimol/B2: 4.20215	Sterimol/B3: 4.75891
Sterimol/B4: 7.69093	Sterimol/L: 15.8604

Surface and Volume Properties
Accessible surface: 574.921	Positive charged surface: 401.167	Negative charged surface: 173.472	Volume: 308
Hydrophobic surface: 346.455	Hydrophilic surface: 228.466

Pharmacophoric Properties
Hydrogen bond donors: 1	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.