MMsINC Database Search


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

MMsINC code: MMs01043369

Type: Neutral
Formula: C₁₇H₁₇ClFN₅

SMILES:

Clc1cc(ccc1)C1N=C(N=C(N)N1CCc1ccc(F)cc1)N

InChI:

InChI=1/C17H17ClFN5/c18-13-3-1-2-12(10-13)15-22-16(20)23-17(21)24(15)9-8-11-4-6-14(19)7-5-11/h1-7,10,15H,8-9H2,(H4,20,21,22,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-21.8313 kcal/mol

Physical Properties
Molecular Weight: 345.809 g/mol	logS: -4.7845	SlogP: 2.76087	Reactive groups: 0

Topological Properties
Globularity: 0.15398	Sterimol/B1: 2.33938	Sterimol/B2: 5.01265	Sterimol/B3: 5.03779
Sterimol/B4: 6.4809	Sterimol/L: 14.7608

Surface and Volume Properties
Accessible surface: 568.429	Positive charged surface: 298.383	Negative charged surface: 270.047	Volume: 312.25
Hydrophobic surface: 407.618	Hydrophilic surface: 160.811

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