MMsINC Database Search


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MMsINC code: MMs01662749

Type: Neutral
Formula: C₁₈H₁₄FN₃O₅

SMILES:

Fc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H14FN3O5/c19-14-6-5-12(22(25)26)8-16(14)21-17(23)10-27-18(24)7-11-9-20-15-4-2-1-3-13(11)15/h1-6,8-9,20H,7,10H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2507 kcal/mol

Physical Properties
Molecular Weight: 371.324 g/mol	logS: -5.19962	SlogP: 2.93957	Reactive groups: 1

Topological Properties
Globularity: 0.0505715	Sterimol/B1: 2.14824	Sterimol/B2: 2.82572	Sterimol/B3: 5.20605
Sterimol/B4: 5.89906	Sterimol/L: 19.007

Surface and Volume Properties
Accessible surface: 622.621	Positive charged surface: 316.185	Negative charged surface: 302.826	Volume: 317.125
Hydrophobic surface: 415.79	Hydrophilic surface: 206.831

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.