MMsINC Database Search


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MMsINC code: MMs03127801

Type: Neutral
Formula: C₁₁H₁₃FN₄O₅

SMILES:

Fc1cc(NC(C(C)C)C(=O)N)c([N+](=O)[O-])cc1[N+](=O)[O-]

InChI:

InChI=1/C11H13FN4O5/c1-5(2)10(11(13)17)14-7-3-6(12)8(15(18)19)4-9(7)16(20)21/h3-5,10,14H,1-2H3,(H2,13,17)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.183 kcal/mol

Physical Properties
Molecular Weight: 300.246 g/mol	logS: -4.06609	SlogP: 1.5639	Reactive groups: 0

Topological Properties
Globularity: 0.194202	Sterimol/B1: 3.07319	Sterimol/B2: 4.35873	Sterimol/B3: 5.17378
Sterimol/B4: 5.22294	Sterimol/L: 13.1274

Surface and Volume Properties
Accessible surface: 461.499	Positive charged surface: 203.405	Negative charged surface: 258.094	Volume: 238.625
Hydrophobic surface: 183.379	Hydrophilic surface: 278.12

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.