MMsINC Database Search


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MMsINC code: MMs00560432

Type: Neutral
Formula: C₁₁H₉FN₄O₃

SMILES:

Fc1cc(ccc1)Cn1nc(C(=O)N)c([N+](=O)[O-])c1

InChI:

InChI=1/C11H9FN4O3/c12-8-3-1-2-7(4-8)5-15-6-9(16(18)19)10(14-15)11(13)17/h1-4,6H,5H2,(H2,13,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3231 kcal/mol

Physical Properties
Molecular Weight: 264.216 g/mol	logS: -2.97308	SlogP: 1.344	Reactive groups: 0

Topological Properties
Globularity: 0.12787	Sterimol/B1: 3.61982	Sterimol/B2: 3.68301	Sterimol/B3: 3.9839
Sterimol/B4: 5.76429	Sterimol/L: 12.6454

Surface and Volume Properties
Accessible surface: 449.373	Positive charged surface: 229.436	Negative charged surface: 219.936	Volume: 218.375
Hydrophobic surface: 239.825	Hydrophilic surface: 209.548

Pharmacophoric Properties
Hydrogen bond donors: 1	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.