MMsINC Database Search


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MMsINC code: MMs00246150

Type: Neutral
Formula: C₁₇H₁₆FN₃O

SMILES:

Fc1ccc(NC2=NCC(=O)N2c2cc(ccc2C)C)cc1

InChI:

InChI=1/C17H16FN3O/c1-11-3-4-12(2)15(9-11)21-16(22)10-19-17(21)20-14-7-5-13(18)6-8-14/h3-9H,10H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5477 kcal/mol

Physical Properties
Molecular Weight: 297.333 g/mol	logS: -4.70635	SlogP: 3.25724	Reactive groups: 0

Topological Properties
Globularity: 0.21966	Sterimol/B1: 2.22642	Sterimol/B2: 2.40201	Sterimol/B3: 6.42188
Sterimol/B4: 7.36173	Sterimol/L: 14.2189

Surface and Volume Properties
Accessible surface: 532.004	Positive charged surface: 303.745	Negative charged surface: 228.259	Volume: 281.75
Hydrophobic surface: 478.386	Hydrophilic surface: 53.618

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.