MMsINC Database Search


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MMsINC code: MMs02032057

Type: Neutral
Formula: C₁₉H₁₃N₃O₅

SMILES:

O=C1N(C(=O)CC1)c1ccc(cc1)C(=O)Nc1cc2c(cc1)C(=O)NC2=O

InChI:

InChI=1/C19H13N3O5/c23-15-7-8-16(24)22(15)12-4-1-10(2-5-12)17(25)20-11-3-6-13-14(9-11)19(27)21-18(13)26/h1-6,9H,7-8H2,(H,20,25)(H,21,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7256 kcal/mol

Physical Properties
Molecular Weight: 363.329 g/mol	logS: -4.4068	SlogP: 1.4759	Reactive groups: 0

Topological Properties
Globularity: 0.0250428	Sterimol/B1: 3.10247	Sterimol/B2: 3.54928	Sterimol/B3: 4.42489
Sterimol/B4: 5.58996	Sterimol/L: 18.8663

Surface and Volume Properties
Accessible surface: 582.786	Positive charged surface: 305.12	Negative charged surface: 277.666	Volume: 312.25
Hydrophobic surface: 330.979	Hydrophilic surface: 251.807

Pharmacophoric Properties
Hydrogen bond donors: 2	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.