MMsINC Database Search


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

MMsINC code: MMs02660580

Type: Neutral
Formula: C₁₇H₁₆ClN₅O

SMILES:

Clc1cc(-c2nc(nc(n2)N)Nc2ccc(cc2)C)c(OC)cc1

InChI:

InChI=1/C17H16ClN5O/c1-10-3-6-12(7-4-10)20-17-22-15(21-16(19)23-17)13-9-11(18)5-8-14(13)24-2/h3-9H,1-2H3,(H3,19,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.9888 kcal/mol

Physical Properties
Molecular Weight: 341.802 g/mol	logS: -6.93913	SlogP: 3.83482	Reactive groups: 0

Topological Properties
Globularity: 0.0164188	Sterimol/B1: 2.73496	Sterimol/B2: 2.90893	Sterimol/B3: 4.36238
Sterimol/B4: 6.8137	Sterimol/L: 17.1429

Surface and Volume Properties
Accessible surface: 586.103	Positive charged surface: 360.938	Negative charged surface: 220.328	Volume: 313.125
Hydrophobic surface: 456.398	Hydrophilic surface: 129.705

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.