MMsINC Database Search


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

MMsINC code: MMs02001363

Type: Neutral
Formula: C₁₇H₁₂ClN₅O

SMILES:

Clc1ccc(Oc2ccc(Nc3ncnc4[nH]cnc34)cc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4648 kcal/mol

Physical Properties
Molecular Weight: 337.77 g/mol	logS: -5.92052	SlogP: 4.5422	Reactive groups: 0

Topological Properties
Globularity: 0.0405589	Sterimol/B1: 2.28811	Sterimol/B2: 3.15686	Sterimol/B3: 5.18315
Sterimol/B4: 5.50797	Sterimol/L: 18.2237

Surface and Volume Properties
Accessible surface: 566.935	Positive charged surface: 341.567	Negative charged surface: 225.368	Volume: 296.25
Hydrophobic surface: 440.532	Hydrophilic surface: 126.403

Pharmacophoric Properties
Hydrogen bond donors: 4	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.