MMsINC Database Search


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MMsINC code: MMs02610987

Type: Neutral
Formula: C₂₂H₁₆ClFN₄

SMILES:

Clc1ccc(cc1)CNc1nc(nc(c1)-c1ccccc1F)-c1ccncc1

InChI:

InChI=1/C22H16ClFN4/c23-17-7-5-15(6-8-17)14-26-21-13-20(18-3-1-2-4-19(18)24)27-22(28-21)16-9-11-25-12-10-16/h1-13H,14H2,(H,26,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1606 kcal/mol

Physical Properties
Molecular Weight: 390.849 g/mol	logS: -7.01533	SlogP: 5.8766	Reactive groups: 0

Topological Properties
Globularity: 0.0383992	Sterimol/B1: 2.4471	Sterimol/B2: 3.61741	Sterimol/B3: 3.61878
Sterimol/B4: 12.1041	Sterimol/L: 17.5727

Surface and Volume Properties
Accessible surface: 654.468	Positive charged surface: 349.278	Negative charged surface: 294.118	Volume: 360.5
Hydrophobic surface: 584.119	Hydrophilic surface: 70.349

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.