MMsINC Database Search


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MMsINC code: MMs01225262

Type: Neutral
Formula: C₁₃H₁₀FN₃O₅

SMILES:

Fc1ccc(OCC(=O)N\N=C\c2oc([N+](=O)[O-])cc2)cc1

InChI:

InChI=1/C13H10FN3O5/c14-9-1-3-10(4-2-9)21-8-12(18)16-15-7-11-5-6-13(22-11)17(19)20/h1-7H,8H2,(H,16,18)/b15-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.763 kcal/mol

Physical Properties
Molecular Weight: 307.237 g/mol	logS: -4.76301	SlogP: 1.856	Reactive groups: 0

Topological Properties
Globularity: 0.00199413	Sterimol/B1: 2.37393	Sterimol/B2: 2.37617	Sterimol/B3: 3.34512
Sterimol/B4: 5.55513	Sterimol/L: 19.4539

Surface and Volume Properties
Accessible surface: 545.723	Positive charged surface: 260.684	Negative charged surface: 285.04	Volume: 252.375
Hydrophobic surface: 333.513	Hydrophilic surface: 212.21

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.