MMsINC Database Search


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MMsINC code: MMs01008843

Type: Neutral
Formula: C₂₀H₁₅ClFN₃O

SMILES:

Clc1cc(NC2N(C(=O)c3c2cccc3)c2nccc(c2)C)ccc1F

InChI:

InChI=1/C20H15ClFN3O/c1-12-8-9-23-18(10-12)25-19(14-4-2-3-5-15(14)20(25)26)24-13-6-7-17(22)16(21)11-13/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)=73.0842 kcal/mol

Physical Properties
Molecular Weight: 367.811 g/mol	logS: -5.39912	SlogP: 5.04912	Reactive groups: 0

Topological Properties
Globularity: 0.0961587	Sterimol/B1: 4.00962	Sterimol/B2: 4.55356	Sterimol/B3: 5.07543
Sterimol/B4: 7.85397	Sterimol/L: 13.7801

Surface and Volume Properties
Accessible surface: 591.718	Positive charged surface: 300.599	Negative charged surface: 291.119	Volume: 329.5
Hydrophobic surface: 529.168	Hydrophilic surface: 62.55

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.