MMsINC Database Search


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MMsINC code: MMs00356091

Type: Ionized
Formula: C₁₃H₇FN₃O₆-

SMILES:

Fc1ccc(Nc2c(cc([N+](=O)[O-])cc2[N+](=O)[O-])C(=O)[O-])cc1

InChI:

InChI=1/C13H8FN3O6/c14-7-1-3-8(4-2-7)15-12-10(13(18)19)5-9(16(20)21)6-11(12)17(22)23/h1-6,15H,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1054 kcal/mol

Physical Properties
Molecular Weight: 320.212 g/mol	logS: -5.11049	SlogP: 1.7492	Reactive groups: 0

Topological Properties
Globularity: 0.059502	Sterimol/B1: 3.18216	Sterimol/B2: 3.81755	Sterimol/B3: 4.26903
Sterimol/B4: 5.74167	Sterimol/L: 14.7323

Surface and Volume Properties
Accessible surface: 477.237	Positive charged surface: 156.062	Negative charged surface: 321.176	Volume: 246.875
Hydrophobic surface: 251.63	Hydrophilic surface: 225.607

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs00356090
ASINEX-ZINC04611554