MMsINC Database Search


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MMsINC code: MMs02628743

Type: Neutral
Formula: C₁₁H₉N₃O₅

SMILES:

o1c(ccc1[N+](=O)[O-])\C=N\NC(=O)c1ccoc1C

InChI:

InChI=1/C11H9N3O5/c1-7-9(4-5-18-7)11(15)13-12-6-8-2-3-10(19-8)14(16)17/h2-6H,1H3,(H,13,15)/b12-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8115 kcal/mol

Physical Properties
Molecular Weight: 263.209 g/mol	logS: -4.30325	SlogP: 1.85312	Reactive groups: 0

Topological Properties
Globularity: 0.00350087	Sterimol/B1: 2.0984	Sterimol/B2: 2.51201	Sterimol/B3: 2.7441
Sterimol/B4: 6.20366	Sterimol/L: 15.6317

Surface and Volume Properties
Accessible surface: 486.854	Positive charged surface: 215.299	Negative charged surface: 271.555	Volume: 222.75
Hydrophobic surface: 285.585	Hydrophilic surface: 201.269

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.