MMsINC Database Search


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MMsINC code: MMs02795912

Type: Ionized
Formula: C₁₅H₉FN₃O₂-

SMILES:

Fc1ccc(Nc2ncnc3c2c(ccc3)C(=O)[O-])cc1

InChI:

InChI=1/C15H10FN3O2/c16-9-4-6-10(7-5-9)19-14-13-11(15(20)21)2-1-3-12(13)17-8-18-14/h1-8H,(H,20,21)(H,17,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.4865 kcal/mol

Physical Properties
Molecular Weight: 282.254 g/mol	logS: -4.59083	SlogP: 1.876	Reactive groups: 0

Topological Properties
Globularity: 0.0181883	Sterimol/B1: 2.36784	Sterimol/B2: 2.87732	Sterimol/B3: 4.97426
Sterimol/B4: 5.62332	Sterimol/L: 14.7361

Surface and Volume Properties
Accessible surface: 466.791	Positive charged surface: 235.08	Negative charged surface: 225.772	Volume: 245.375
Hydrophobic surface: 333.182	Hydrophilic surface: 133.609

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02795911
PUBCHEM-ZINC01293018