MMsINC Database Search


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MMsINC code: MMs00603110

Type: Neutral
Formula: C₁₃H₁₁N₃O₄

SMILES:

o1c(ccc1[N+](=O)[O-])\C=N\NC(=O)c1ccc(cc1)C

InChI:

InChI=1/C13H11N3O4/c1-9-2-4-10(5-3-9)13(17)15-14-8-11-6-7-12(20-11)16(18)19/h2-8H,1H3,(H,15,17)/b14-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.965 kcal/mol

Physical Properties
Molecular Weight: 273.248 g/mol	logS: -4.86513	SlogP: 2.26012	Reactive groups: 0

Topological Properties
Globularity: 0.00241126	Sterimol/B1: 2.10404	Sterimol/B2: 2.51235	Sterimol/B3: 3.81411
Sterimol/B4: 5.01684	Sterimol/L: 18.0254

Surface and Volume Properties
Accessible surface: 520.913	Positive charged surface: 249.125	Negative charged surface: 271.788	Volume: 244.625
Hydrophobic surface: 325.14	Hydrophilic surface: 195.773

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.