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MMsINC code: MMs03795271

Type: Ionized
Formula: C₁₆H₁₂F₂N₅O-

SMILES:

Fc1ccc(cc1)CC(C(=O)Nc1ccc(F)cc1)c1nnn[n-]1

InChI:

InChI=1/C16H13F2N5O/c17-11-3-1-10(2-4-11)9-14(15-20-22-23-21-15)16(24)19-13-7-5-12(18)6-8-13/h1-8,14H,9H2,(H2,19,20,21,22,23,24)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.1676 kcal/mol

Physical Properties
Molecular Weight: 328.302 g/mol	logS: -3.51702	SlogP: 2.07197	Reactive groups: 0

Topological Properties
Globularity: 0.0668661	Sterimol/B1: 2.25383	Sterimol/B2: 2.82999	Sterimol/B3: 4.16773
Sterimol/B4: 6.99761	Sterimol/L: 17.1464

Surface and Volume Properties
Accessible surface: 541.39	Positive charged surface: 219.068	Negative charged surface: 322.322	Volume: 285.375
Hydrophobic surface: 412.797	Hydrophilic surface: 128.593

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	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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Parent related molecule:

MMs03795270
PUBCHEM-ZINC06557389