MMsINC Database Search


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MMsINC code: MMs01992549

Type: Neutral
Formula: C₁₉H₁₇N₃O₄

SMILES:

o1cccc1C(=O)N1CCN(CC1)C(=O)C(=O)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H17N3O4/c23-17(14-12-20-15-5-2-1-4-13(14)15)19(25)22-9-7-21(8-10-22)18(24)16-6-3-11-26-16/h1-6,11-12,20H,7-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.096 kcal/mol

Physical Properties
Molecular Weight: 351.362 g/mol	logS: -3.78116	SlogP: 1.9282	Reactive groups: 0

Topological Properties
Globularity: 0.0372409	Sterimol/B1: 2.58136	Sterimol/B2: 2.90419	Sterimol/B3: 3.69402
Sterimol/B4: 5.8367	Sterimol/L: 19.2732

Surface and Volume Properties
Accessible surface: 590.087	Positive charged surface: 344.242	Negative charged surface: 239.898	Volume: 320.125
Hydrophobic surface: 461.635	Hydrophilic surface: 128.452

Pharmacophoric Properties
Hydrogen bond donors: 1	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.