MMsINC Database Search


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MMsINC code: MMs02083107

Type: Neutral
Formula: C₁₆H₁₄FN₃O₄

SMILES:

Fc1ccc(cc1)CCNC(=O)C(=O)Nc1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C16H14FN3O4/c17-12-7-5-11(6-8-12)9-10-18-15(21)16(22)19-13-3-1-2-4-14(13)20(23)24/h1-8H,9-10H2,(H,18,21)(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.799 kcal/mol

Physical Properties
Molecular Weight: 331.303 g/mol	logS: -4.67412	SlogP: 2.03127	Reactive groups: 0

Topological Properties
Globularity: 0.0283215	Sterimol/B1: 2.5443	Sterimol/B2: 3.27589	Sterimol/B3: 3.51281
Sterimol/B4: 6.77296	Sterimol/L: 18.9345

Surface and Volume Properties
Accessible surface: 566.1	Positive charged surface: 278.227	Negative charged surface: 287.873	Volume: 287.125
Hydrophobic surface: 408.265	Hydrophilic surface: 157.835

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