MMsINC Database Search


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

MMsINC code: MMs03703403

Type: Neutral
Formula: C₁₇H₁₁ClN₄

SMILES:

Clc1cc(ccc1)-c1cc(nc(N)c1C#N)-c1cccnc1

InChI:

InChI=1/C17H11ClN4/c18-13-5-1-3-11(7-13)14-8-16(12-4-2-6-21-10-12)22-17(20)15(14)9-19/h1-8,10H,(H2,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5119 kcal/mol

Physical Properties
Molecular Weight: 306.756 g/mol	logS: -4.80752	SlogP: 3.91788	Reactive groups: 0

Topological Properties
Globularity: 0.0385027	Sterimol/B1: 2.16427	Sterimol/B2: 4.74676	Sterimol/B3: 4.95811
Sterimol/B4: 6.20812	Sterimol/L: 14.715

Surface and Volume Properties
Accessible surface: 530.554	Positive charged surface: 276.462	Negative charged surface: 243.935	Volume: 282.25
Hydrophobic surface: 378.93	Hydrophilic surface: 151.624

Pharmacophoric Properties
Hydrogen bond donors: 1	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.