MMsINC Database Search


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MMsINC code: MMs00490870

Type: Neutral
Formula: C₁₃H₁₇N₃O₄

SMILES:

OCCN1CCN(CC1)C(=O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C13H17N3O4/c17-10-9-14-5-7-15(8-6-14)13(18)11-1-3-12(4-2-11)16(19)20/h1-4,17H,5-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.505 kcal/mol

Physical Properties
Molecular Weight: 279.296 g/mol	logS: -2.05944	SlogP: 0.3449	Reactive groups: 0

Topological Properties
Globularity: 0.0709504	Sterimol/B1: 2.39958	Sterimol/B2: 3.67509	Sterimol/B3: 4.40406
Sterimol/B4: 4.82774	Sterimol/L: 15.9008

Surface and Volume Properties
Accessible surface: 497.57	Positive charged surface: 318.065	Negative charged surface: 179.506	Volume: 253.625
Hydrophobic surface: 329.412	Hydrophilic surface: 168.158

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00490871
CHEMBLOCK-ZINC00055149