MMsINC Database Search


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MMsINC code: MMs01487965

Type: Neutral
Formula: C₁₈H₁₆FN₃O₂

SMILES:

Fc1cc(NC(=O)COc2nc(nc3c2cccc3)C)c(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2444 kcal/mol

Physical Properties
Molecular Weight: 325.343 g/mol	logS: -4.94023	SlogP: 3.40324	Reactive groups: 0

Topological Properties
Globularity: 0.0166855	Sterimol/B1: 2.21825	Sterimol/B2: 3.44745	Sterimol/B3: 3.45697
Sterimol/B4: 7.36763	Sterimol/L: 16.8801

Surface and Volume Properties
Accessible surface: 587.416	Positive charged surface: 344.419	Negative charged surface: 237.314	Volume: 302
Hydrophobic surface: 507.442	Hydrophilic surface: 79.974

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.