MMsINC Database Search


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MMsINC code: MMs00723314

Type: Neutral
Formula: C₁₃H₁₅N₃O₄

SMILES:

O=C(N1CCCCC1)C(=O)Nc1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C13H15N3O4/c17-12(13(18)15-7-2-1-3-8-15)14-10-5-4-6-11(9-10)16(19)20/h4-6,9H,1-3,7-8H2,(H,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1969 kcal/mol

Physical Properties
Molecular Weight: 277.28 g/mol	logS: -3.19793	SlogP: 1.5458	Reactive groups: 0

Topological Properties
Globularity: 0.0620416	Sterimol/B1: 2.5412	Sterimol/B2: 2.96421	Sterimol/B3: 4.23135
Sterimol/B4: 5.92228	Sterimol/L: 14.5623

Surface and Volume Properties
Accessible surface: 490.573	Positive charged surface: 290.815	Negative charged surface: 199.758	Volume: 247
Hydrophobic surface: 341.904	Hydrophilic surface: 148.669

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.