MMsINC Database Search


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MMsINC code: MMs00978739

Type: Neutral
Formula: C₁₈H₁₅Cl₂FN₂O

SMILES:

Clc1cc(N2C(N3C(CCC3)C2=O)c2ccc(F)cc2)ccc1Cl

InChI:

InChI=1/C18H15Cl2FN2O/c19-14-8-7-13(10-15(14)20)23-17(11-3-5-12(21)6-4-11)22-9-1-2-16(22)18(23)24/h3-8,10,16-17H,1-2,9H2/t16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.34 kcal/mol

Physical Properties
Molecular Weight: 365.235 g/mol	logS: -5.49228	SlogP: 4.7378	Reactive groups: 0

Topological Properties
Globularity: 0.186805	Sterimol/B1: 2.60755	Sterimol/B2: 3.47247	Sterimol/B3: 5.16286
Sterimol/B4: 7.78554	Sterimol/L: 13.5915

Surface and Volume Properties
Accessible surface: 532.276	Positive charged surface: 257.641	Negative charged surface: 274.634	Volume: 309.25
Hydrophobic surface: 496.458	Hydrophilic surface: 35.818

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

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.