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MMsINC code: MMs00762252

Type: Neutral
Formula: C₁₇H₁₇N₃O₃

SMILES:

O=C(Nc1ccccc1)c1cc([N+](=O)[O-])c(N2CCCC2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.812 kcal/mol

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

Topological Properties
Globularity: 0.036815	Sterimol/B1: 3.39115	Sterimol/B2: 3.48518	Sterimol/B3: 3.51317
Sterimol/B4: 6.17191	Sterimol/L: 17.1755

Surface and Volume Properties
Accessible surface: 546.148	Positive charged surface: 317.904	Negative charged surface: 228.244	Volume: 290.25
Hydrophobic surface: 421.095	Hydrophilic surface: 125.053

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.