MMsINC Database Search


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MMsINC code: MMs03127798

Type: Neutral
Formula: C₁₁H₁₃FN₄O₅

SMILES:

Fc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1NC(C(C)C)C(=O)N

InChI:

InChI=1/C11H13FN4O5/c1-5(2)9(11(13)17)14-10-7(12)3-6(15(18)19)4-8(10)16(20)21/h3-5,9,14H,1-2H3,(H2,13,17)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.804 kcal/mol

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

Topological Properties
Globularity: 0.126184	Sterimol/B1: 2.27775	Sterimol/B2: 3.64628	Sterimol/B3: 4.92745
Sterimol/B4: 5.469	Sterimol/L: 12.8857

Surface and Volume Properties
Accessible surface: 449.561	Positive charged surface: 202.176	Negative charged surface: 247.385	Volume: 239
Hydrophobic surface: 184.091	Hydrophilic surface: 265.47

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.