MMsINC Database Search


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MMsINC code: MMs01606472

Type: Neutral
Formula: C₁₈H₁₃ClFN₅O

SMILES:

Clc1cccc(F)c1C(=O)Nc1n(nc(c1)C)-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C18H13ClFN5O/c1-10-9-15(23-17(26)16-11(19)5-4-6-12(16)20)25(24-10)18-21-13-7-2-3-8-14(13)22-18/h2-9H,1H3,(H,21,22)(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4439 kcal/mol

Physical Properties
Molecular Weight: 369.787 g/mol	logS: -6.18414	SlogP: 4.10182	Reactive groups: 0

Topological Properties
Globularity: 0.0663925	Sterimol/B1: 1.969	Sterimol/B2: 3.88178	Sterimol/B3: 4.75728
Sterimol/B4: 11.4628	Sterimol/L: 14.6066

Surface and Volume Properties
Accessible surface: 609.682	Positive charged surface: 294.138	Negative charged surface: 315.543	Volume: 314.625
Hydrophobic surface: 539.076	Hydrophilic surface: 70.606

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.