MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03114111

Type: Neutral
Formula: C₁₅H₉FN₄O₄

SMILES:

Fc1ccc(cc1)-c1oc(nn1)NC(=O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C15H9FN4O4/c16-11-5-1-10(2-6-11)14-18-19-15(24-14)17-13(21)9-3-7-12(8-4-9)20(22)23/h1-8H,(H,17,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2234 kcal/mol

Physical Properties
Molecular Weight: 328.259 g/mol	logS: -7.00885	SlogP: 3.0362	Reactive groups: 0

Topological Properties
Globularity: 1.80513e-07	Sterimol/B1: 2.09986	Sterimol/B2: 2.10046	Sterimol/B3: 2.85315
Sterimol/B4: 5.22233	Sterimol/L: 19.5258

Surface and Volume Properties
Accessible surface: 529.984	Positive charged surface: 221.156	Negative charged surface: 308.827	Volume: 270.25
Hydrophobic surface: 335.042	Hydrophilic surface: 194.942

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	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:

Ions/Tautomers related molecules: no related molecules available.