MMsINC Database Search


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MMsINC code: MMs03379306

Type: Ionized
Formula: C₁₅H₉FN₃O₂-

SMILES:

Fc1ccccc1Nc1ncnc2c1ccc(c2)C(=O)[O-]

InChI:

InChI=1/C15H10FN3O2/c16-11-3-1-2-4-12(11)19-14-10-6-5-9(15(20)21)7-13(10)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)=55.4199 kcal/mol

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

Topological Properties
Globularity: 0.0296311	Sterimol/B1: 2.097	Sterimol/B2: 3.61507	Sterimol/B3: 4.4075
Sterimol/B4: 4.88475	Sterimol/L: 15.7872

Surface and Volume Properties
Accessible surface: 480.497	Positive charged surface: 237.715	Negative charged surface: 238.151	Volume: 246.75
Hydrophobic surface: 317.2	Hydrophilic surface: 163.297

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:

MMs03379305
PUBCHEM-ZINC05765903