MMsINC Database Search


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MMsINC code: MMs00782451

Type: Ionized
Formula: C₁₈H₁₄N₃O₄-

SMILES:

O(C)c1cc2nc3c4c(n(c3nc2cc1OC)CC(=O)[O-])cccc4

InChI:

InChI=1/C18H15N3O4/c1-24-14-7-11-12(8-15(14)25-2)20-18-17(19-11)10-5-3-4-6-13(10)21(18)9-16(22)23/h3-8H,9H2,1-2H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2067 kcal/mol

Physical Properties
Molecular Weight: 336.327 g/mol	logS: -4.75014	SlogP: 1.7712	Reactive groups: 0

Topological Properties
Globularity: 0.0198696	Sterimol/B1: 2.10834	Sterimol/B2: 2.65468	Sterimol/B3: 3.30021
Sterimol/B4: 8.7894	Sterimol/L: 15.2361

Surface and Volume Properties
Accessible surface: 570.34	Positive charged surface: 365.657	Negative charged surface: 198.455	Volume: 302.375
Hydrophobic surface: 431.789	Hydrophilic surface: 138.551

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 2	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:

Parent related molecule:

MMs00782450
CHEMBRIDGE-ZINC04744605