MMsINC Database Search


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MMsINC code: MMs01836039

Type: Neutral
Formula: C₂₀H₁₆FN₃O

SMILES:

Fc1ccc(Nc2nc3CC(CC(=O)c3cn2)c2ccccc2)cc1

InChI:

InChI=1/C20H16FN3O/c21-15-6-8-16(9-7-15)23-20-22-12-17-18(24-20)10-14(11-19(17)25)13-4-2-1-3-5-13/h1-9,12,14H,10-11H2,(H,22,23,24)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0495 kcal/mol

Physical Properties
Molecular Weight: 333.366 g/mol	logS: -5.03233	SlogP: 4.27197	Reactive groups: 0

Topological Properties
Globularity: 0.0433013	Sterimol/B1: 3.09064	Sterimol/B2: 3.50249	Sterimol/B3: 3.54206
Sterimol/B4: 6.16832	Sterimol/L: 18.8721

Surface and Volume Properties
Accessible surface: 580.374	Positive charged surface: 339.568	Negative charged surface: 240.806	Volume: 313.375
Hydrophobic surface: 492.255	Hydrophilic surface: 88.119

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.