MMsINC Database Search


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MMsINC code: MMs01553354

Type: Neutral
Formula: C₁₉H₁₇ClN₄O₄

SMILES:

Clc1ccccc1NC(=O)CN(C(=O)COC(=O)c1n[nH]c2c1cccc2)C

InChI:

InChI=1/C19H17ClN4O4/c1-24(10-16(25)21-15-9-5-3-7-13(15)20)17(26)11-28-19(27)18-12-6-2-4-8-14(12)22-23-18/h2-9H,10-11H2,1H3,(H,21,25)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.681 kcal/mol

Physical Properties
Molecular Weight: 400.822 g/mol	logS: -4.99955	SlogP: 2.4702	Reactive groups: 0

Topological Properties
Globularity: 0.0424851	Sterimol/B1: 2.46442	Sterimol/B2: 2.75959	Sterimol/B3: 4.42963
Sterimol/B4: 7.81131	Sterimol/L: 21.0515

Surface and Volume Properties
Accessible surface: 669.85	Positive charged surface: 370.52	Negative charged surface: 292.946	Volume: 353.25
Hydrophobic surface: 502.852	Hydrophilic surface: 166.998

Pharmacophoric Properties
Hydrogen bond donors: 3	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.