MMsINC Database Search


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MMsINC code: MMs02633021

Type: Neutral
Formula: C₁₇H₁₃ClFN₃O₂

SMILES:

Clc1cc(Nc2nc(nc3c2cccc3)C(OCC)=O)ccc1F

InChI:

InChI=1/C17H13ClFN3O2/c1-2-24-17(23)16-21-14-6-4-3-5-11(14)15(22-16)20-10-7-8-13(19)12(18)9-10/h3-9H,2H2,1H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9085 kcal/mol

Physical Properties
Molecular Weight: 345.761 g/mol	logS: -5.63603	SlogP: 4.3426	Reactive groups: 0

Topological Properties
Globularity: 0.0314349	Sterimol/B1: 2.56821	Sterimol/B2: 3.8733	Sterimol/B3: 4.39057
Sterimol/B4: 8.98207	Sterimol/L: 14.7348

Surface and Volume Properties
Accessible surface: 573.595	Positive charged surface: 303.87	Negative charged surface: 264.342	Volume: 299.375
Hydrophobic surface: 467.395	Hydrophilic surface: 106.2

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.