MMsINC Database Search


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MMsINC code: MMs02055177

Type: Neutral
Formula: C₁₇H₁₄FN₃O₄

SMILES:

Fc1cc(N2CC(NC(=O)c3ccc([N+](=O)[O-])cc3)CC2=O)ccc1

InChI:

InChI=1/C17H14FN3O4/c18-12-2-1-3-15(8-12)20-10-13(9-16(20)22)19-17(23)11-4-6-14(7-5-11)21(24)25/h1-8,13H,9-10H2,(H,19,23)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0925 kcal/mol

Physical Properties
Molecular Weight: 343.314 g/mol	logS: -4.53742	SlogP: 2.2692	Reactive groups: 0

Topological Properties
Globularity: 0.0320549	Sterimol/B1: 2.45617	Sterimol/B2: 2.46513	Sterimol/B3: 3.66146
Sterimol/B4: 6.23771	Sterimol/L: 19.0303

Surface and Volume Properties
Accessible surface: 565.17	Positive charged surface: 266.802	Negative charged surface: 298.367	Volume: 295.625
Hydrophobic surface: 411.418	Hydrophilic surface: 153.752

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.