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MMsINC code: MMs02796123

Type: Ionized
Formula: C₁₇H₁₄N₃O₃-

SMILES:

O(CC)c1ccc(Nc2ncnc3c2ccc(c3)C(=O)[O-])cc1

InChI:

InChI=1/C17H15N3O3/c1-2-23-13-6-4-12(5-7-13)20-16-14-8-3-11(17(21)22)9-15(14)18-10-19-16/h3-10H,2H2,1H3,(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)=58.5243 kcal/mol

Physical Properties
Molecular Weight: 308.317 g/mol	logS: -4.67344	SlogP: 2.1356	Reactive groups: 0

Topological Properties
Globularity: 0.0230501	Sterimol/B1: 2.57661	Sterimol/B2: 3.55365	Sterimol/B3: 4.10131
Sterimol/B4: 5.43844	Sterimol/L: 19.1013

Surface and Volume Properties
Accessible surface: 558.151	Positive charged surface: 323.067	Negative charged surface: 229.048	Volume: 288.875
Hydrophobic surface: 365.625	Hydrophilic surface: 192.526

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs02796122
PUBCHEM-ZINC01293250