MMsINC Database Search


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MMsINC code: MMs02083239

Type: Neutral
Formula: C₁₇H₁₇N₃O₄

SMILES:

O=C(Nc1cc([N+](=O)[O-])ccc1)C(=O)NCCCc1ccccc1

InChI:

InChI=1/C17H17N3O4/c21-16(18-11-5-8-13-6-2-1-3-7-13)17(22)19-14-9-4-10-15(12-14)20(23)24/h1-4,6-7,9-10,12H,5,8,11H2,(H,18,21)(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0847 kcal/mol

Physical Properties
Molecular Weight: 327.34 g/mol	logS: -4.58091	SlogP: 2.28227	Reactive groups: 0

Topological Properties
Globularity: 0.0332402	Sterimol/B1: 3.38489	Sterimol/B2: 3.48025	Sterimol/B3: 4.09293
Sterimol/B4: 5.11066	Sterimol/L: 20.5989

Surface and Volume Properties
Accessible surface: 602.471	Positive charged surface: 317.546	Negative charged surface: 284.926	Volume: 302.25
Hydrophobic surface: 421.293	Hydrophilic surface: 181.178

Pharmacophoric Properties
Hydrogen bond donors: 2	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.