MMsINC Database Search


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MMsINC code: MMs03204312

Type: Neutral
Formula: C₁₀H₈FN₃O₂

SMILES:

Fc1ccc(cc1)-c1ncc([N+](=O)[O-])n1C

InChI:

InChI=1/C10H8FN3O2/c1-13-9(14(15)16)6-12-10(13)7-2-4-8(11)5-3-7/h2-6H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7821 kcal/mol

Physical Properties
Molecular Weight: 221.191 g/mol	logS: -3.96524	SlogP: 2.4936	Reactive groups: 0

Topological Properties
Globularity: 0.0165157	Sterimol/B1: 2.02505	Sterimol/B2: 2.10952	Sterimol/B3: 2.61595
Sterimol/B4: 5.73076	Sterimol/L: 13.3078

Surface and Volume Properties
Accessible surface: 390.904	Positive charged surface: 195.327	Negative charged surface: 195.577	Volume: 186.375
Hydrophobic surface: 302.557	Hydrophilic surface: 88.347

Pharmacophoric Properties
Hydrogen bond donors: 0	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.