MMsINC Database Search


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MMsINC code: MMs02698649

Type: Neutral
Formula: C₂₀H₁₇N₃O₃

SMILES:

O(C(=O)c1ccc(NC(=O)c2cnc(nc2C)-c2ccccc2)cc1)C

InChI:

InChI=1/C20H17N3O3/c1-13-17(12-21-18(22-13)14-6-4-3-5-7-14)19(24)23-16-10-8-15(9-11-16)20(25)26-2/h3-12H,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.195 kcal/mol

Physical Properties
Molecular Weight: 347.374 g/mol	logS: -5.63851	SlogP: 3.49092	Reactive groups: 0

Topological Properties
Globularity: 0.00661207	Sterimol/B1: 2.14786	Sterimol/B2: 2.24432	Sterimol/B3: 2.93322
Sterimol/B4: 6.85066	Sterimol/L: 21.3676

Surface and Volume Properties
Accessible surface: 617.827	Positive charged surface: 396.663	Negative charged surface: 216.154	Volume: 329.625
Hydrophobic surface: 532.851	Hydrophilic surface: 84.976

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.