MMsINC Database Search


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MMsINC code: MMs02109146

Type: Neutral
Formula: C₁₅H₁₁ClFN₃

SMILES:

Clc1cc2ncnc(NCc3ccc(F)cc3)c2cc1

InChI:

InChI=1/C15H11ClFN3/c16-11-3-6-13-14(7-11)19-9-20-15(13)18-8-10-1-4-12(17)5-2-10/h1-7,9H,8H2,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5179 kcal/mol

Physical Properties
Molecular Weight: 287.725 g/mol	logS: -5.03931	SlogP: 4.3008	Reactive groups: 0

Topological Properties
Globularity: 0.068305	Sterimol/B1: 2.4219	Sterimol/B2: 4.81774	Sterimol/B3: 4.9207
Sterimol/B4: 5.048	Sterimol/L: 15.4986

Surface and Volume Properties
Accessible surface: 500.57	Positive charged surface: 253.353	Negative charged surface: 242.021	Volume: 256
Hydrophobic surface: 419.29	Hydrophilic surface: 81.28

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.