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MMsINC code: MMs03795538

Type: Ionized
Formula: C₁₆H₁₃FN₅O-

SMILES:

Fc1ccc(cc1)CC(C(=O)Nc1ccccc1)c1nnn[n-]1

InChI:

InChI=1/C16H14FN5O/c17-12-8-6-11(7-9-12)10-14(15-19-21-22-20-15)16(23)18-13-4-2-1-3-5-13/h1-9,14H,10H2,(H2,18,19,20,21,22,23)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.3498 kcal/mol

Physical Properties
Molecular Weight: 310.312 g/mol	logS: -3.22204	SlogP: 1.93287	Reactive groups: 0

Topological Properties
Globularity: 0.0656764	Sterimol/B1: 3.27755	Sterimol/B2: 3.34055	Sterimol/B3: 3.67676
Sterimol/B4: 5.8855	Sterimol/L: 16.9374

Surface and Volume Properties
Accessible surface: 537.364	Positive charged surface: 230.446	Negative charged surface: 306.918	Volume: 283.125
Hydrophobic surface: 411.223	Hydrophilic surface: 126.141

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

search links for this molecule:

Parent related molecule:

MMs03795537
PUBCHEM-ZINC06557669