MMsINC Database Search


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MMsINC code: MMs01938067

Type: Neutral
Formula: C₁₈H₁₆FN₃O₂

SMILES:

Fc1ccccc1NC(=O)CCCN1C=Nc2c(cccc2)C1=O

InChI:

InChI=1/C18H16FN3O2/c19-14-7-2-4-9-16(14)21-17(23)10-5-11-22-12-20-15-8-3-1-6-13(15)18(22)24/h1-4,6-9,12H,5,10-11H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.26 kcal/mol

Physical Properties
Molecular Weight: 325.343 g/mol	logS: -4.35684	SlogP: 3.3602	Reactive groups: 0

Topological Properties
Globularity: 0.0608942	Sterimol/B1: 2.78244	Sterimol/B2: 2.96724	Sterimol/B3: 5.1654
Sterimol/B4: 5.39191	Sterimol/L: 18.4337

Surface and Volume Properties
Accessible surface: 577.505	Positive charged surface: 344.529	Negative charged surface: 232.976	Volume: 301.5
Hydrophobic surface: 472.576	Hydrophilic surface: 104.929

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.