MMsINC Database Search


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MMsINC code: MMs00131306

Type: Neutral
Formula: C₁₈H₁₆FN₃O₂

SMILES:

Fc1ccc(NC(=O)CN2C(=Nc3c(cccc3)C2=O)CC)cc1

InChI:

InChI=1/C18H16FN3O2/c1-2-16-21-15-6-4-3-5-14(15)18(24)22(16)11-17(23)20-13-9-7-12(19)8-10-13/h3-10H,2,11H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.98 kcal/mol

Physical Properties
Molecular Weight: 325.343 g/mol	logS: -4.586	SlogP: 3.3602	Reactive groups: 0

Topological Properties
Globularity: 0.10268	Sterimol/B1: 2.40235	Sterimol/B2: 2.74834	Sterimol/B3: 4.96623
Sterimol/B4: 8.11783	Sterimol/L: 16.1738

Surface and Volume Properties
Accessible surface: 567.598	Positive charged surface: 329.442	Negative charged surface: 238.156	Volume: 299.625
Hydrophobic surface: 468.338	Hydrophilic surface: 99.26

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.