MMsINC Database Search


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MMsINC code: MMs00285776

Type: Neutral
Formula: C₁₄H₁₀FN₃O₅

SMILES:

Fc1ccc(cc1)CNC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]

InChI:

InChI=1/C14H10FN3O5/c15-10-3-1-9(2-4-10)8-16-14(19)12-6-5-11(17(20)21)7-13(12)18(22)23/h1-7H,8H2,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8376 kcal/mol

Physical Properties
Molecular Weight: 319.248 g/mol	logS: -5.17435	SlogP: 2.8385	Reactive groups: 0

Topological Properties
Globularity: 0.0798366	Sterimol/B1: 2.64904	Sterimol/B2: 3.80179	Sterimol/B3: 4.8479
Sterimol/B4: 5.75576	Sterimol/L: 15.8528

Surface and Volume Properties
Accessible surface: 518.435	Positive charged surface: 208.792	Negative charged surface: 309.644	Volume: 257.75
Hydrophobic surface: 328.315	Hydrophilic surface: 190.12

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

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Ions/Tautomers related molecules: no related molecules available.