MMsINC Database Search


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

MMsINC code: MMs02412336

Type: Neutral
Formula: C₁₆H₁₂ClN₅

SMILES:

Clc1ccc(N=Nc2cnc(nc2-c2ccccc2)N)cc1

InChI:

InChI=1/C16H12ClN5/c17-12-6-8-13(9-7-12)21-22-14-10-19-16(18)20-15(14)11-4-2-1-3-5-11/h1-10H,(H2,18,19,20)/b22-21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3126 kcal/mol

Physical Properties
Molecular Weight: 309.76 g/mol	logS: -5.63263	SlogP: 4.7946	Reactive groups: 0

Topological Properties
Globularity: 0.0203262	Sterimol/B1: 2.5599	Sterimol/B2: 2.75213	Sterimol/B3: 2.76538
Sterimol/B4: 8.9533	Sterimol/L: 15.5352

Surface and Volume Properties
Accessible surface: 538.132	Positive charged surface: 282.003	Negative charged surface: 251.408	Volume: 283
Hydrophobic surface: 428.098	Hydrophilic surface: 110.034

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: no related molecules available.