MMsINC Database Search


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MMsINC code: MMs00727619

Type: Neutral
Formula: C₁₄H₁₉N₃O₄

SMILES:

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

InChI:

InChI=1/C14H19N3O4/c1-10(2)9-15-13(18)6-7-14(19)16-11-4-3-5-12(8-11)17(20)21/h3-5,8,10H,6-7,9H2,1-2H3,(H,15,18)(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3802 kcal/mol

Physical Properties
Molecular Weight: 293.323 g/mol	logS: -3.04436	SlogP: 2.0857	Reactive groups: 0

Topological Properties
Globularity: 0.0173723	Sterimol/B1: 2.64404	Sterimol/B2: 3.43359	Sterimol/B3: 3.51885
Sterimol/B4: 5.06221	Sterimol/L: 19.7105

Surface and Volume Properties
Accessible surface: 561.636	Positive charged surface: 337.002	Negative charged surface: 224.634	Volume: 278.625
Hydrophobic surface: 355.208	Hydrophilic surface: 206.428

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.