MMsINC Database Search


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MMsINC code: MMs00974360

Type: Neutral
Formula: C₁₃H₁₃N₃O₃

SMILES:

O(C)c1ccc(cc1)CNc1ncccc1[N+](=O)[O-]

InChI:

InChI=1/C13H13N3O3/c1-19-11-6-4-10(5-7-11)9-15-13-12(16(17)18)3-2-8-14-13/h2-8H,9H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7973 kcal/mol

Physical Properties
Molecular Weight: 259.265 g/mol	logS: -2.84297	SlogP: 2.8769	Reactive groups: 0

Topological Properties
Globularity: 0.0670711	Sterimol/B1: 3.01092	Sterimol/B2: 4.11982	Sterimol/B3: 4.40331
Sterimol/B4: 4.52322	Sterimol/L: 16.1134

Surface and Volume Properties
Accessible surface: 486.381	Positive charged surface: 302.395	Negative charged surface: 183.986	Volume: 237.25
Hydrophobic surface: 377.926	Hydrophilic surface: 108.455

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.