MMsINC Database Search


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MMsINC code: MMs01015865

Type: Neutral
Formula: C₂₁H₁₆ClFN₂O

SMILES:

Clc1cccc(F)c1Cn1c2c(nc1C(O)c1ccccc1)cccc2

InChI:

InChI=1/C21H16ClFN2O/c22-16-9-6-10-17(23)15(16)13-25-19-12-5-4-11-18(19)24-21(25)20(26)14-7-2-1-3-8-14/h1-12,20,26H,13H2/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4232 kcal/mol

Physical Properties
Molecular Weight: 366.823 g/mol	logS: -5.8665	SlogP: 5.3207	Reactive groups: 0

Topological Properties
Globularity: 0.15281	Sterimol/B1: 3.38596	Sterimol/B2: 4.42636	Sterimol/B3: 4.98812
Sterimol/B4: 7.25121	Sterimol/L: 14.9591

Surface and Volume Properties
Accessible surface: 567.73	Positive charged surface: 285.157	Negative charged surface: 282.573	Volume: 334.125
Hydrophobic surface: 511.089	Hydrophilic surface: 56.641

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.