MMsINC Database Search


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

MMsINC code: MMs02014398

Type: Neutral
Formula: C₁₈H₁₄ClFN₄O₂

SMILES:

Clc1cccc(F)c1C(=O)NCC(=O)N\N=C\c1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H14ClFN4O2/c19-13-5-3-6-14(20)17(13)18(26)22-10-16(25)24-23-9-11-8-21-15-7-2-1-4-12(11)15/h1-9,21H,10H2,(H,22,26)(H,24,25)/b23-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6115 kcal/mol

Physical Properties
Molecular Weight: 372.787 g/mol	logS: -5.02989	SlogP: 2.8405	Reactive groups: 0

Topological Properties
Globularity: 0.029513	Sterimol/B1: 2.65848	Sterimol/B2: 3.90427	Sterimol/B3: 4.7336
Sterimol/B4: 7.08534	Sterimol/L: 18.5832

Surface and Volume Properties
Accessible surface: 628.912	Positive charged surface: 308.366	Negative charged surface: 314.703	Volume: 322.875
Hydrophobic surface: 459.526	Hydrophilic surface: 169.386

Pharmacophoric Properties
Hydrogen bond donors: 3	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.