MMsINC Database Search


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

MMsINC code: MMs01302797

Type: Neutral
Formula: C₂₀H₁₄ClN₃O

SMILES:

Clc1cc(N\2Cc3c(cccc3)/C/2=N\C(=O)c2cccnc2)ccc1

InChI:

InChI=1/C20H14ClN3O/c21-16-7-3-8-17(11-16)24-13-15-5-1-2-9-18(15)19(24)23-20(25)14-6-4-10-22-12-14/h1-12H,13H2/b23-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.277 kcal/mol

Physical Properties
Molecular Weight: 347.805 g/mol	logS: -5.09741	SlogP: 4.6086	Reactive groups: 0

Topological Properties
Globularity: 0.0508601	Sterimol/B1: 2.53735	Sterimol/B2: 3.01444	Sterimol/B3: 3.85402
Sterimol/B4: 9.98675	Sterimol/L: 15.975

Surface and Volume Properties
Accessible surface: 567.896	Positive charged surface: 304.802	Negative charged surface: 263.095	Volume: 318.5
Hydrophobic surface: 514.182	Hydrophilic surface: 53.714

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.