MMsINC Database Search


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MMsINC code: MMs03345879

Type: Neutral
Formula: C₁₃H₁₀FN₃O₃

SMILES:

Fc1ccc([N+](=O)[O-])cc1N=Nc1cc(ccc1O)C

InChI:

InChI=1/C13H10FN3O3/c1-8-2-5-13(18)12(6-8)16-15-11-7-9(17(19)20)3-4-10(11)14/h2-7,18H,1H3/b16-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9975 kcal/mol

Physical Properties
Molecular Weight: 275.239 g/mol	logS: -4.47486	SlogP: 4.16332	Reactive groups: 0

Topological Properties
Globularity: 0.00569053	Sterimol/B1: 2.12598	Sterimol/B2: 2.50327	Sterimol/B3: 2.7413
Sterimol/B4: 6.5567	Sterimol/L: 14.6469

Surface and Volume Properties
Accessible surface: 485.646	Positive charged surface: 221.929	Negative charged surface: 263.718	Volume: 234.125
Hydrophobic surface: 358.136	Hydrophilic surface: 127.51

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.