MMsINC Database Search


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

MMsINC code: MMs03452544

Type: Neutral
Formula: C₁₇H₁₂ClN₅O

SMILES:

Clc1ccc(cc1)C(=O)n1cc(c2c1cccc2)Cc1[nH]nnn1

InChI:

InChI=1/C17H12ClN5O/c18-13-7-5-11(6-8-13)17(24)23-10-12(9-16-19-21-22-20-16)14-3-1-2-4-15(14)23/h1-8,10H,9H2,(H,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6517 kcal/mol

Physical Properties
Molecular Weight: 337.77 g/mol	logS: -4.04362	SlogP: 3.08707	Reactive groups: 0

Topological Properties
Globularity: 0.104309	Sterimol/B1: 2.45691	Sterimol/B2: 3.83743	Sterimol/B3: 3.93921
Sterimol/B4: 7.50536	Sterimol/L: 16.3587

Surface and Volume Properties
Accessible surface: 549.918	Positive charged surface: 235.116	Negative charged surface: 278.019	Volume: 296.75
Hydrophobic surface: 419.536	Hydrophilic surface: 130.382

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs03452545
PUBCHEM-ZINC05935035