MMsINC Database Search


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MMsINC code: MMs02083223

Type: Neutral
Formula: C₁₄H₁₇N₃O₄

SMILES:

O=C(NC1CCCCC1)C(=O)Nc1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C14H17N3O4/c18-13(15-10-5-2-1-3-6-10)14(19)16-11-7-4-8-12(9-11)17(20)21/h4,7-10H,1-3,5-6H2,(H,15,18)(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6865 kcal/mol

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

Topological Properties
Globularity: 0.0243121	Sterimol/B1: 2.53846	Sterimol/B2: 3.01766	Sterimol/B3: 3.14298
Sterimol/B4: 6.24616	Sterimol/L: 17.8512

Surface and Volume Properties
Accessible surface: 527.684	Positive charged surface: 309.58	Negative charged surface: 218.103	Volume: 265.375
Hydrophobic surface: 355.355	Hydrophilic surface: 172.329

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.