MMsINC Database Search


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

MMsINC code: MMs02822164

Type: Neutral
Formula: C₁₉H₁₄N₄O₄

SMILES:

O=C1N(CC(=O)NCN2C=Nc3c(cccc3)C2=O)C(=O)c2c1cccc2

InChI:

InChI=1/C19H14N4O4/c24-16(9-23-18(26)12-5-1-2-6-13(12)19(23)27)21-11-22-10-20-15-8-4-3-7-14(15)17(22)25/h1-8,10H,9,11H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9756 kcal/mol

Physical Properties
Molecular Weight: 362.345 g/mol	logS: -4.204	SlogP: 1.1721	Reactive groups: 0

Topological Properties
Globularity: 0.0501159	Sterimol/B1: 2.7307	Sterimol/B2: 4.1484	Sterimol/B3: 4.16266
Sterimol/B4: 6.23551	Sterimol/L: 16.9111

Surface and Volume Properties
Accessible surface: 594.565	Positive charged surface: 350.901	Negative charged surface: 243.663	Volume: 320.625
Hydrophobic surface: 409.41	Hydrophilic surface: 185.155

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.