MMsINC Database Search


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MMsINC code: MMs01570829

Type: Neutral
Formula: C₁₄H₁₁ClFN₃O₄

SMILES:

Clc1ccc(nc1)NC(=O)C(Oc1cc(F)ccc1[N+](=O)[O-])C

InChI:

InChI=1/C14H11ClFN3O4/c1-8(14(20)18-13-5-2-9(15)7-17-13)23-12-6-10(16)3-4-11(12)19(21)22/h2-8H,1H3,(H,17,18,20)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9591 kcal/mol

Physical Properties
Molecular Weight: 339.71 g/mol	logS: -4.63152	SlogP: 3.1883	Reactive groups: 0

Topological Properties
Globularity: 0.0433128	Sterimol/B1: 2.40476	Sterimol/B2: 2.51438	Sterimol/B3: 4.49266
Sterimol/B4: 6.79445	Sterimol/L: 17.0336

Surface and Volume Properties
Accessible surface: 540.619	Positive charged surface: 246.306	Negative charged surface: 294.313	Volume: 273
Hydrophobic surface: 395.43	Hydrophilic surface: 145.189

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.