MMsINC Database Search


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MMsINC code: MMs01506081

Type: Neutral
Formula: C₁₇H₁₇N₃O₄

SMILES:

O=C(N(CC(=O)Nc1ccc(cc1)C)C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C17H17N3O4/c1-12-3-7-14(8-4-12)18-16(21)11-19(2)17(22)13-5-9-15(10-6-13)20(23)24/h3-10H,11H2,1-2H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.493 kcal/mol

Physical Properties
Molecular Weight: 327.34 g/mol	logS: -4.6856	SlogP: 2.61392	Reactive groups: 0

Topological Properties
Globularity: 0.040088	Sterimol/B1: 2.68202	Sterimol/B2: 2.87872	Sterimol/B3: 4.52149
Sterimol/B4: 6.60773	Sterimol/L: 18.1426

Surface and Volume Properties
Accessible surface: 580.944	Positive charged surface: 317.627	Negative charged surface: 263.317	Volume: 302.125
Hydrophobic surface: 427.343	Hydrophilic surface: 153.601

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.