MMsINC Database Search


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MMsINC code: MMs02094891

Type: Neutral
Formula: C₁₇H₁₃ClFN₃O

SMILES:

Clc1cccc(F)c1COc1ccc(cc1)-c1nc(ncc1)N

InChI:

InChI=1/C17H13ClFN3O/c18-14-2-1-3-15(19)13(14)10-23-12-6-4-11(5-7-12)16-8-9-21-17(20)22-16/h1-9H,10H2,(H2,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2516 kcal/mol

Physical Properties
Molecular Weight: 329.762 g/mol	logS: -5.85309	SlogP: 4.3637	Reactive groups: 0

Topological Properties
Globularity: 0.0386089	Sterimol/B1: 3.50111	Sterimol/B2: 3.86856	Sterimol/B3: 4.5676
Sterimol/B4: 4.74125	Sterimol/L: 18.2559

Surface and Volume Properties
Accessible surface: 562.097	Positive charged surface: 299.597	Negative charged surface: 257.094	Volume: 290.625
Hydrophobic surface: 443.147	Hydrophilic surface: 118.95

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

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Ions/Tautomers related molecules: no related molecules available.