MMsINC Database Search


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MMsINC code: MMs01563440

Type: Neutral
Formula: C₁₅H₁₄FN₃O₃

SMILES:

Fc1cc(NC(=O)c2cc([N+](=O)[O-])c(NC)cc2)c(cc1)C

InChI:

InChI=1/C15H14FN3O3/c1-9-3-5-11(16)8-13(9)18-15(20)10-4-6-12(17-2)14(7-10)19(21)22/h3-8,17H,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7203 kcal/mol

Physical Properties
Molecular Weight: 303.293 g/mol	logS: -4.39701	SlogP: 3.33632	Reactive groups: 0

Topological Properties
Globularity: 0.0190502	Sterimol/B1: 2.11131	Sterimol/B2: 2.3851	Sterimol/B3: 3.48554
Sterimol/B4: 7.42432	Sterimol/L: 16.0794

Surface and Volume Properties
Accessible surface: 518.642	Positive charged surface: 276.487	Negative charged surface: 242.155	Volume: 265.875
Hydrophobic surface: 402.621	Hydrophilic surface: 116.021

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