MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00958227

Type: Ionized
Formula: C₁₆H₁₁ClN₃O₃-

SMILES:

Clc1cc2c([nH]c(C(=O)[O-])c2CC(=O)Nc2cccnc2)cc1

InChI:

InChI=1/C16H12ClN3O3/c17-9-3-4-13-11(6-9)12(15(20-13)16(22)23)7-14(21)19-10-2-1-5-18-8-10/h1-6,8,20H,7H2,(H,19,21)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.1732 kcal/mol

Physical Properties
Molecular Weight: 328.735 g/mol	logS: -3.56516	SlogP: 1.76097	Reactive groups: 0

Topological Properties
Globularity: 0.0803586	Sterimol/B1: 2.35828	Sterimol/B2: 3.92979	Sterimol/B3: 4.82345
Sterimol/B4: 7.00742	Sterimol/L: 15.4996

Surface and Volume Properties
Accessible surface: 525.032	Positive charged surface: 265.55	Negative charged surface: 254.636	Volume: 281.625
Hydrophobic surface: 386.745	Hydrophilic surface: 138.287

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00958226
CHEMDIV-ZINC04821567