MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02238950

Type: Neutral
Formula: C₂₀H₁₅N₃O₄

SMILES:

OC(=O)c1ccccc1NC(=O)c1ccccc1NC(=O)c1cccnc1

InChI:

InChI=1/C20H15N3O4/c24-18(13-6-5-11-21-12-13)22-16-9-3-1-7-14(16)19(25)23-17-10-4-2-8-15(17)20(26)27/h1-12H,(H,22,24)(H,23,25)(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.344 kcal/mol

Physical Properties
Molecular Weight: 361.357 g/mol	logS: -4.03612	SlogP: 3.2844	Reactive groups: 0

Topological Properties
Globularity: 0.0515906	Sterimol/B1: 2.44978	Sterimol/B2: 2.77528	Sterimol/B3: 3.88095
Sterimol/B4: 9.80358	Sterimol/L: 15.9071

Surface and Volume Properties
Accessible surface: 599.426	Positive charged surface: 357.75	Negative charged surface: 241.676	Volume: 326.5
Hydrophobic surface: 448.259	Hydrophilic surface: 151.167

Pharmacophoric Properties
Hydrogen bond donors: 4	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02238951
NCID-ZINC01581699