MMsINC Database Search


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MMsINC code: MMs01226310

Type: Neutral
Formula: C₂₀H₁₄FN₃O

SMILES:

Fc1cc(ccc1)C(=O)Nc1ccccc1-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C20H14FN3O/c21-14-7-5-6-13(12-14)20(25)24-16-9-2-1-8-15(16)19-22-17-10-3-4-11-18(17)23-19/h1-12H,(H,22,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2389 kcal/mol

Physical Properties
Molecular Weight: 331.35 g/mol	logS: -6.75521	SlogP: 4.6213	Reactive groups: 0

Topological Properties
Globularity: 0.0218475	Sterimol/B1: 2.56611	Sterimol/B2: 2.61557	Sterimol/B3: 2.75882
Sterimol/B4: 10.6698	Sterimol/L: 14.4261

Surface and Volume Properties
Accessible surface: 552.462	Positive charged surface: 284.317	Negative charged surface: 268.145	Volume: 305
Hydrophobic surface: 494.109	Hydrophilic surface: 58.353

Pharmacophoric Properties
Hydrogen bond donors: 3	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.