MMsINC Database Search


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MMsINC code: MMs02609639

Type: Neutral
Formula: C₁₇H₁₂F₃N₃O

SMILES:

FC(F)(F)c1cc(ccc1)CNC(=O)c1nc2ncccc2cc1

InChI:

InChI=1/C17H12F3N3O/c18-17(19,20)13-5-1-3-11(9-13)10-22-16(24)14-7-6-12-4-2-8-21-15(12)23-14/h1-9H,10H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3933 kcal/mol

Physical Properties
Molecular Weight: 331.297 g/mol	logS: -5.5484	SlogP: 4.1565	Reactive groups: 0

Topological Properties
Globularity: 0.0765178	Sterimol/B1: 2.50273	Sterimol/B2: 4.91715	Sterimol/B3: 5.15528
Sterimol/B4: 6.12288	Sterimol/L: 15.9584

Surface and Volume Properties
Accessible surface: 553.913	Positive charged surface: 268.84	Negative charged surface: 280.297	Volume: 283.625
Hydrophobic surface: 356.811	Hydrophilic surface: 197.102

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.