MMsINC Database Search


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MMsINC code: MMs02209841

Type: Neutral
Formula: C₁₃H₁₀FN₃O₄

SMILES:

Fc1ccc(cc1)C(=O)N\N=C(/C)\c1oc([N+](=O)[O-])cc1

InChI:

InChI=1/C13H10FN3O4/c1-8(11-6-7-12(21-11)17(19)20)15-16-13(18)9-2-4-10(14)5-3-9/h2-7H,1H3,(H,16,18)/b15-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.256 kcal/mol

Physical Properties
Molecular Weight: 291.238 g/mol	logS: -4.99235	SlogP: 2.4809	Reactive groups: 0

Topological Properties
Globularity: 0.0196529	Sterimol/B1: 2.41616	Sterimol/B2: 2.80062	Sterimol/B3: 2.86936
Sterimol/B4: 8.34046	Sterimol/L: 14.7803

Surface and Volume Properties
Accessible surface: 498.263	Positive charged surface: 215.187	Negative charged surface: 283.076	Volume: 244.25
Hydrophobic surface: 323.336	Hydrophilic surface: 174.927

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.