MMsINC Database Search


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MMsINC code: MMs02795906

Type: Ionized
Formula: C₁₆H₁₁ClN₃O₂-

SMILES:

Clc1cccc(Nc2ncnc3c2c(ccc3)C(=O)[O-])c1C

InChI:

InChI=1/C16H12ClN3O2/c1-9-11(17)5-3-6-12(9)20-15-14-10(16(21)22)4-2-7-13(14)18-8-19-15/h2-8H,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)=42.2434 kcal/mol

Physical Properties
Molecular Weight: 312.736 g/mol	logS: -5.19061	SlogP: 2.69872	Reactive groups: 0

Topological Properties
Globularity: 0.0640786	Sterimol/B1: 2.19835	Sterimol/B2: 3.04386	Sterimol/B3: 4.19542
Sterimol/B4: 7.16975	Sterimol/L: 14.8649

Surface and Volume Properties
Accessible surface: 500.621	Positive charged surface: 247.736	Negative charged surface: 247.059	Volume: 274.375
Hydrophobic surface: 378.366	Hydrophilic surface: 122.255

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02795905
PUBCHEM-ZINC01293010