MMsINC Database Search


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MMsINC code: MMs00990393

Type: Neutral
Formula: C₁₉H₁₁ClFN₃O₂

SMILES:

Clc1ccc(NC(=O)c2ccccc2F)cc1-c1oc2cccnc2n1

InChI:

InChI=1/C19H11ClFN3O2/c20-14-8-7-11(23-18(25)12-4-1-2-5-15(12)21)10-13(14)19-24-17-16(26-19)6-3-9-22-17/h1-10H,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1896 kcal/mol

Physical Properties
Molecular Weight: 367.767 g/mol	logS: -8.15129	SlogP: 4.9346	Reactive groups: 0

Topological Properties
Globularity: 0.0133835	Sterimol/B1: 2.097	Sterimol/B2: 3.59368	Sterimol/B3: 4.8457
Sterimol/B4: 6.58727	Sterimol/L: 17.8785

Surface and Volume Properties
Accessible surface: 578.562	Positive charged surface: 298.401	Negative charged surface: 280.161	Volume: 311.875
Hydrophobic surface: 490.824	Hydrophilic surface: 87.738

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.