MMsINC Database Search


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MMsINC code: MMs00306706

Type: Neutral
Formula: C₂₀H₁₇N₃O₂

SMILES:

O=C(Nc1cc(NC(=O)c2cccnc2)ccc1C)c1ccccc1

InChI:

InChI=1/C20H17N3O2/c1-14-9-10-17(22-20(25)16-8-5-11-21-13-16)12-18(14)23-19(24)15-6-3-2-4-7-15/h2-13H,1H3,(H,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.967 kcal/mol

Physical Properties
Molecular Weight: 331.375 g/mol	logS: -4.22719	SlogP: 3.89462	Reactive groups: 0

Topological Properties
Globularity: 0.0157374	Sterimol/B1: 2.3589	Sterimol/B2: 2.58359	Sterimol/B3: 2.9777
Sterimol/B4: 9.12998	Sterimol/L: 18.2824

Surface and Volume Properties
Accessible surface: 592.96	Positive charged surface: 352.653	Negative charged surface: 240.306	Volume: 317.75
Hydrophobic surface: 508.741	Hydrophilic surface: 84.219

Pharmacophoric Properties
Hydrogen bond donors: 2	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.