MMsINC Database Search


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MMsINC code: MMs02082417

Type: Neutral
Formula: C₁₄H₁₇N₃O₄

SMILES:

O=C(NC1CCCCC1)C(=O)Nc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C14H17N3O4/c18-13(15-10-4-2-1-3-5-10)14(19)16-11-6-8-12(9-7-11)17(20)21/h6-10H,1-5H2,(H,15,18)(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3962 kcal/mol

Physical Properties
Molecular Weight: 291.307 g/mol	logS: -4.02091	SlogP: 1.9822	Reactive groups: 0

Topological Properties
Globularity: 0.0241914	Sterimol/B1: 2.79098	Sterimol/B2: 2.8697	Sterimol/B3: 3.42023
Sterimol/B4: 4.85333	Sterimol/L: 18.1945

Surface and Volume Properties
Accessible surface: 524.014	Positive charged surface: 305.914	Negative charged surface: 218.1	Volume: 264
Hydrophobic surface: 352.378	Hydrophilic surface: 171.636

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.