MMsINC Database Search


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MMsINC code: MMs01803847

Type: Neutral
Formula: C₂₁H₁₅ClFN₃

SMILES:

Clc1cccc(Nc2nc(nc3c2cccc3)-c2ccccc2F)c1C

InChI:

InChI=1/C21H15ClFN3/c1-13-16(22)9-6-12-18(13)24-21-15-8-3-5-11-19(15)25-20(26-21)14-7-2-4-10-17(14)23/h2-12H,1H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7467 kcal/mol

Physical Properties
Molecular Weight: 363.823 g/mol	logS: -7.9414	SlogP: 6.14132	Reactive groups: 0

Topological Properties
Globularity: 0.0529114	Sterimol/B1: 2.79571	Sterimol/B2: 3.49223	Sterimol/B3: 5.64413
Sterimol/B4: 8.06409	Sterimol/L: 14.5171

Surface and Volume Properties
Accessible surface: 591.682	Positive charged surface: 284.973	Negative charged surface: 298.005	Volume: 332.75
Hydrophobic surface: 559.366	Hydrophilic surface: 32.316

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.