MMsINC Database Search


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MMsINC code: MMs00966461

Type: Neutral
Formula: C₂₀H₁₅ClFN₃O

SMILES:

Clc1cc(NC2N(C(=O)c3c2cccc3)c2ncc(cc2)C)ccc1F

InChI:

InChI=1/C20H15ClFN3O/c1-12-6-9-18(23-11-12)25-19(14-4-2-3-5-15(14)20(25)26)24-13-7-8-17(22)16(21)10-13/h2-11,19,24H,1H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4964 kcal/mol

Physical Properties
Molecular Weight: 367.811 g/mol	logS: -5.08567	SlogP: 5.04912	Reactive groups: 0

Topological Properties
Globularity: 0.0888267	Sterimol/B1: 3.02641	Sterimol/B2: 4.19469	Sterimol/B3: 4.50579
Sterimol/B4: 8.89719	Sterimol/L: 14.7309

Surface and Volume Properties
Accessible surface: 583.105	Positive charged surface: 299.552	Negative charged surface: 283.554	Volume: 329.5
Hydrophobic surface: 515.634	Hydrophilic surface: 67.471

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.