MMsINC Database Search


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

MMsINC code: MMs02343830

Type: Neutral
Formula: C₁₉H₁₆ClN₅

SMILES:

Clc1nc(N(CC)c2ccccc2)c2c(n1)n(nc2)-c1ccccc1

InChI:

InChI=1/C19H16ClN5/c1-2-24(14-9-5-3-6-10-14)17-16-13-21-25(15-11-7-4-8-12-15)18(16)23-19(20)22-17/h3-13H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.881 kcal/mol

Physical Properties
Molecular Weight: 349.825 g/mol	logS: -6.7786	SlogP: 4.6269	Reactive groups: 1

Topological Properties
Globularity: 0.0955184	Sterimol/B1: 2.25352	Sterimol/B2: 3.43639	Sterimol/B3: 6.06684
Sterimol/B4: 7.69003	Sterimol/L: 16.6643

Surface and Volume Properties
Accessible surface: 594.898	Positive charged surface: 305.998	Negative charged surface: 286.664	Volume: 327.5
Hydrophobic surface: 535.507	Hydrophilic surface: 59.391

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.