MMsINC Database Search


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MMsINC code: MMs00796261

Type: Neutral
Formula: C₁₇H₁₈N₄O₄

SMILES:

O(CC(=O)N1CCN(CC1)c1ncccc1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C17H18N4O4/c22-17(13-25-15-6-4-14(5-7-15)21(23)24)20-11-9-19(10-12-20)16-3-1-2-8-18-16/h1-8H,9-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.062 kcal/mol

Physical Properties
Molecular Weight: 342.355 g/mol	logS: -3.21578	SlogP: 1.7174	Reactive groups: 0

Topological Properties
Globularity: 0.0367489	Sterimol/B1: 2.64133	Sterimol/B2: 3.57166	Sterimol/B3: 3.80042
Sterimol/B4: 6.70432	Sterimol/L: 19.4817

Surface and Volume Properties
Accessible surface: 589.352	Positive charged surface: 358.638	Negative charged surface: 230.714	Volume: 310.5
Hydrophobic surface: 443.555	Hydrophilic surface: 145.797

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.