MMsINC Database Search


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MMsINC code: MMs02547311

Type: Ionized
Formula: C₁₇H₁₂FN₂O₂-

SMILES:

Fc1ccc(cc1)-c1nc2n(C=CC(=C2)C)c1\C=C\C(=O)[O-]

InChI:

InChI=1/C17H13FN2O2/c1-11-8-9-20-14(6-7-16(21)22)17(19-15(20)10-11)12-2-4-13(18)5-3-12/h2-10H,1H3,(H,21,22)/p-1/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1621 kcal/mol

Physical Properties
Molecular Weight: 295.293 g/mol	logS: -4.52487	SlogP: 2.3399	Reactive groups: 0

Topological Properties
Globularity: 0.0470265	Sterimol/B1: 3.10921	Sterimol/B2: 3.25061	Sterimol/B3: 3.63124
Sterimol/B4: 7.49573	Sterimol/L: 14.8225

Surface and Volume Properties
Accessible surface: 517.471	Positive charged surface: 246.966	Negative charged surface: 270.505	Volume: 274
Hydrophobic surface: 403.982	Hydrophilic surface: 113.489

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

search links for this molecule:

Parent related molecule:

MMs02547310
OAKWOOD-ZINC02599593