MMsINC Database Search


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MMsINC code: MMs01404064

Type: Neutral
Formula: C₁₉H₁₇N₃O₅

SMILES:

O=C1Nc2cc(ccc2NC1=O)C(OCC(=O)Nc1cccc(C)c1C)=O

InChI:

InChI=1/C19H17N3O5/c1-10-4-3-5-13(11(10)2)20-16(23)9-27-19(26)12-6-7-14-15(8-12)22-18(25)17(24)21-14/h3-8H,9H2,1-2H3,(H,20,23)(H,21,24)(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.981 kcal/mol

Physical Properties
Molecular Weight: 367.361 g/mol	logS: -4.95045	SlogP: 1.98954	Reactive groups: 0

Topological Properties
Globularity: 0.00998056	Sterimol/B1: 2.19707	Sterimol/B2: 3.34085	Sterimol/B3: 4.10313
Sterimol/B4: 4.80558	Sterimol/L: 20.5246

Surface and Volume Properties
Accessible surface: 617.891	Positive charged surface: 353.15	Negative charged surface: 264.741	Volume: 327.5
Hydrophobic surface: 391.875	Hydrophilic surface: 226.016

Pharmacophoric Properties
Hydrogen bond donors: 3	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.