MMsINC Database Search


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MMsINC code: MMs00865709

Type: Neutral
Formula: C₁₅H₁₀ClFN₂O

SMILES:

Clc1cc2c(NC(=O)CN=C2c2ccccc2F)cc1

InChI:

InChI=1/C15H10ClFN2O/c16-9-5-6-13-11(7-9)15(18-8-14(20)19-13)10-3-1-2-4-12(10)17/h1-7H,8H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9214 kcal/mol

Physical Properties
Molecular Weight: 288.709 g/mol	logS: -4.93266	SlogP: 3.2686	Reactive groups: 0

Topological Properties
Globularity: 0.185016	Sterimol/B1: 2.73439	Sterimol/B2: 4.74237	Sterimol/B3: 4.77084
Sterimol/B4: 6.4168	Sterimol/L: 12.1805

Surface and Volume Properties
Accessible surface: 470.022	Positive charged surface: 224.373	Negative charged surface: 245.649	Volume: 248.25
Hydrophobic surface: 391.12	Hydrophilic surface: 78.902

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.