MMsINC Database Search


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MMsINC code: MMs00966457

Type: Neutral
Formula: C₂₀H₁₆FN₃O

SMILES:

Fc1ccc(NC2N(C(=O)c3c2cccc3)c2ncc(cc2)C)cc1

InChI:

InChI=1/C20H16FN3O/c1-13-6-11-18(22-12-13)24-19(23-15-9-7-14(21)8-10-15)16-4-2-3-5-17(16)20(24)25/h2-12,19,23H,1H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3605 kcal/mol

Physical Properties
Molecular Weight: 333.366 g/mol	logS: -4.35138	SlogP: 4.39572	Reactive groups: 0

Topological Properties
Globularity: 0.0701772	Sterimol/B1: 3.42822	Sterimol/B2: 3.95835	Sterimol/B3: 5.50912
Sterimol/B4: 7.06577	Sterimol/L: 14.4983

Surface and Volume Properties
Accessible surface: 563.929	Positive charged surface: 315.492	Negative charged surface: 248.437	Volume: 314.375
Hydrophobic surface: 501.049	Hydrophilic surface: 62.88

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.