MMsINC Database Search


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MMsINC code: MMs00348172

Type: Neutral
Formula: C₁₄H₁₅N₃O₃

SMILES:

O(CC)c1ccc(cc1)CNc1ncc([N+](=O)[O-])cc1

InChI:

InChI=1/C14H15N3O3/c1-2-20-13-6-3-11(4-7-13)9-15-14-8-5-12(10-16-14)17(18)19/h3-8,10H,2,9H2,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.616 kcal/mol

Physical Properties
Molecular Weight: 273.292 g/mol	logS: -3.17018	SlogP: 3.267	Reactive groups: 0

Topological Properties
Globularity: 0.0415871	Sterimol/B1: 2.9799	Sterimol/B2: 3.37324	Sterimol/B3: 3.3977
Sterimol/B4: 4.04521	Sterimol/L: 18.5361

Surface and Volume Properties
Accessible surface: 522.725	Positive charged surface: 308.349	Negative charged surface: 214.376	Volume: 256.125
Hydrophobic surface: 364.448	Hydrophilic surface: 158.277

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.