MMsINC Database Search


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MMsINC code: MMs00624069

Type: Neutral
Formula: C₁₇H₁₇N₃O₃

SMILES:

O=C(Nc1ccccc1N1CCCC1)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C17H17N3O3/c21-17(13-7-1-3-9-15(13)20(22)23)18-14-8-2-4-10-16(14)19-11-5-6-12-19/h1-4,7-10H,5-6,11-12H2,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.09 kcal/mol

Physical Properties
Molecular Weight: 311.341 g/mol	logS: -4.62489	SlogP: 3.4473	Reactive groups: 0

Topological Properties
Globularity: 0.154604	Sterimol/B1: 2.48875	Sterimol/B2: 4.03862	Sterimol/B3: 6.72305
Sterimol/B4: 6.79847	Sterimol/L: 13.7901

Surface and Volume Properties
Accessible surface: 543.912	Positive charged surface: 320.394	Negative charged surface: 223.518	Volume: 289.25
Hydrophobic surface: 437.563	Hydrophilic surface: 106.349

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.