MMsINC Database Search


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

MMsINC code: MMs02041161

Type: Neutral
Formula: C₁₈H₁₄FN₅

SMILES:

Fc1ccc(-n2ncc3c2ncnc3Nc2ccc(cc2)C)cc1

InChI:

InChI=1/C18H14FN5/c1-12-2-6-14(7-3-12)23-17-16-10-22-24(18(16)21-11-20-17)15-8-4-13(19)5-9-15/h2-11H,1H3,(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8938 kcal/mol

Physical Properties
Molecular Weight: 319.343 g/mol	logS: -5.75331	SlogP: 4.00662	Reactive groups: 0

Topological Properties
Globularity: 0.0236017	Sterimol/B1: 2.6801	Sterimol/B2: 3.04625	Sterimol/B3: 3.39937
Sterimol/B4: 5.5036	Sterimol/L: 18.5389

Surface and Volume Properties
Accessible surface: 558.741	Positive charged surface: 333.125	Negative charged surface: 220.029	Volume: 297
Hydrophobic surface: 484.057	Hydrophilic surface: 74.684

Pharmacophoric Properties
Hydrogen bond donors: 1	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.