MMsINC Database Search


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

MMsINC code: MMs02809750

Type: Neutral
Formula: C₁₇H₁₅ClN₄O₂

SMILES:

Clc1ccccc1C1NC(=O)NC(C)=C1C(=O)Nc1ncccc1

InChI:

InChI=1/C17H15ClN4O2/c1-10-14(16(23)21-13-8-4-5-9-19-13)15(22-17(24)20-10)11-6-2-3-7-12(11)18/h2-9,15H,1H3,(H,19,21,23)(H2,20,22,24)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.9688 kcal/mol

Physical Properties
Molecular Weight: 342.786 g/mol	logS: -3.89323	SlogP: 3.0971	Reactive groups: 0

Topological Properties
Globularity: 0.149595	Sterimol/B1: 2.24794	Sterimol/B2: 2.57153	Sterimol/B3: 5.52521
Sterimol/B4: 9.37147	Sterimol/L: 14.4705

Surface and Volume Properties
Accessible surface: 535.42	Positive charged surface: 299.326	Negative charged surface: 236.094	Volume: 304.125
Hydrophobic surface: 403.385	Hydrophilic surface: 132.035

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.