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MMsINC code: MMs02795954

Type: Ionized
Formula: C₁₅H₉ClN₃O₃-

SMILES:

Clc1cc(Nc2ncnc3c2c(ccc3)C(=O)[O-])c(O)cc1

InChI:

InChI=1/C15H10ClN3O3/c16-8-4-5-12(20)11(6-8)19-14-13-9(15(21)22)2-1-3-10(13)17-7-18-14/h1-7,20H,(H,21,22)(H,17,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.8785 kcal/mol

Physical Properties
Molecular Weight: 314.708 g/mol	logS: -4.66819	SlogP: 2.0959	Reactive groups: 0

Topological Properties
Globularity: 0.00403368	Sterimol/B1: 2.30447	Sterimol/B2: 2.39304	Sterimol/B3: 4.90157
Sterimol/B4: 5.85807	Sterimol/L: 14.5115

Surface and Volume Properties
Accessible surface: 482.447	Positive charged surface: 224.371	Negative charged surface: 252.663	Volume: 261.75
Hydrophobic surface: 331.881	Hydrophilic surface: 150.566

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02795953
PUBCHEM-ZINC01293044