MMsINC Database Search


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MMsINC code: MMs01987702

Type: Ionized
Formula: C₁₇H₁₄N₃O₄-

SMILES:

O(C)c1cc2c(ncnc2Nc2ccc(cc2)C(=O)[O-])cc1OC

InChI:

InChI=1/C17H15N3O4/c1-23-14-7-12-13(8-15(14)24-2)18-9-19-16(12)20-11-5-3-10(4-6-11)17(21)22/h3-9H,1-2H3,(H,21,22)(H,18,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1099 kcal/mol

Physical Properties
Molecular Weight: 324.316 g/mol	logS: -4.39661	SlogP: 1.7541	Reactive groups: 0

Topological Properties
Globularity: 0.0289189	Sterimol/B1: 2.37866	Sterimol/B2: 2.85029	Sterimol/B3: 3.24432
Sterimol/B4: 8.99641	Sterimol/L: 17.9708

Surface and Volume Properties
Accessible surface: 564.243	Positive charged surface: 366.822	Negative charged surface: 191.484	Volume: 296.5
Hydrophobic surface: 385.008	Hydrophilic surface: 179.235

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01987701
IFLAB-ZINC01903672