MMsINC Database Search


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MMsINC code: MMs01563203

Type: Neutral
Formula: C₁₅H₁₄FN₃O₃

SMILES:

Fc1ccccc1CNC(=O)c1cc([N+](=O)[O-])c(NC)cc1

InChI:

InChI=1/C15H14FN3O3/c1-17-13-7-6-10(8-14(13)19(21)22)15(20)18-9-11-4-2-3-5-12(11)16/h2-8,17H,9H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4068 kcal/mol

Physical Properties
Molecular Weight: 303.293 g/mol	logS: -4.18058	SlogP: 2.972	Reactive groups: 0

Topological Properties
Globularity: 0.0460774	Sterimol/B1: 1.969	Sterimol/B2: 3.40162	Sterimol/B3: 3.9671
Sterimol/B4: 7.17402	Sterimol/L: 15.5365

Surface and Volume Properties
Accessible surface: 530.601	Positive charged surface: 287.807	Negative charged surface: 242.793	Volume: 269
Hydrophobic surface: 394.971	Hydrophilic surface: 135.63

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.