MMsINC Database Search


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

MMsINC code: MMs02794707

Type: Neutral
Formula: C₁₇H₁₄ClN₃

SMILES:

Clc1ccc(cc1)CNc1ncnc(c1)-c1ccccc1

InChI:

InChI=1/C17H14ClN3/c18-15-8-6-13(7-9-15)11-19-17-10-16(20-12-21-17)14-4-2-1-3-5-14/h1-10,12H,11H2,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5773 kcal/mol

Physical Properties
Molecular Weight: 295.773 g/mol	logS: -5.29283	SlogP: 4.6755	Reactive groups: 0

Topological Properties
Globularity: 0.0447989	Sterimol/B1: 2.98516	Sterimol/B2: 3.6184	Sterimol/B3: 3.61881
Sterimol/B4: 7.54484	Sterimol/L: 18.0276

Surface and Volume Properties
Accessible surface: 548.88	Positive charged surface: 281.734	Negative charged surface: 261.611	Volume: 283.125
Hydrophobic surface: 454.43	Hydrophilic surface: 94.45

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.