MMsINC Database Search


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

MMsINC code: MMs00087856

Type: Neutral
Formula: C₁₆H₁₁Cl₂FN₄

SMILES:

Clc1cc(Nc2nc(ncc2F)Nc2cc(Cl)ccc2)ccc1

InChI:

InChI=1/C16H11Cl2FN4/c17-10-3-1-5-12(7-10)21-15-14(19)9-20-16(23-15)22-13-6-2-4-11(18)8-13/h1-9H,(H2,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3067 kcal/mol

Physical Properties
Molecular Weight: 349.196 g/mol	logS: -6.20494	SlogP: 5.4097	Reactive groups: 0

Topological Properties
Globularity: 0.0382027	Sterimol/B1: 2.097	Sterimol/B2: 3.04232	Sterimol/B3: 4.48532
Sterimol/B4: 7.35131	Sterimol/L: 16.9838

Surface and Volume Properties
Accessible surface: 560.731	Positive charged surface: 260.903	Negative charged surface: 299.828	Volume: 294.125
Hydrophobic surface: 503.716	Hydrophilic surface: 57.015

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.