MMsINC Database Search


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

MMsINC code: MMs01744444

Type: Neutral
Formula: C₁₇H₁₀ClN₃O

SMILES:

Clc1ccc(Oc2nc(cc(n2)C#N)-c2ccccc2)cc1

InChI:

InChI=1/C17H10ClN3O/c18-13-6-8-15(9-7-13)22-17-20-14(11-19)10-16(21-17)12-4-2-1-3-5-12/h1-10H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.153 kcal/mol

Physical Properties
Molecular Weight: 307.74 g/mol	logS: -6.30551	SlogP: 4.46098	Reactive groups: 0

Topological Properties
Globularity: 0.0425244	Sterimol/B1: 3.49447	Sterimol/B2: 3.50988	Sterimol/B3: 3.58204
Sterimol/B4: 7.06796	Sterimol/L: 17.4928

Surface and Volume Properties
Accessible surface: 550.086	Positive charged surface: 244.158	Negative charged surface: 300.392	Volume: 279.75
Hydrophobic surface: 434.549	Hydrophilic surface: 115.537

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.