MMsINC Database Search


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MMsINC code: MMs00971417

Type: Neutral
Formula: C₁₅H₁₇N₃O₄

SMILES:

o1nc(C(=O)NCCc2ccccc2)c([N+](=O)[O-])c1C(C)C

InChI:

InChI=1/C15H17N3O4/c1-10(2)14-13(18(20)21)12(17-22-14)15(19)16-9-8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5714 kcal/mol

Physical Properties
Molecular Weight: 303.318 g/mol	logS: -3.66681	SlogP: 2.67867	Reactive groups: 0

Topological Properties
Globularity: 0.0533897	Sterimol/B1: 2.3657	Sterimol/B2: 2.74175	Sterimol/B3: 4.89447
Sterimol/B4: 5.15501	Sterimol/L: 18.1418

Surface and Volume Properties
Accessible surface: 563.566	Positive charged surface: 305.432	Negative charged surface: 258.134	Volume: 281.125
Hydrophobic surface: 371.733	Hydrophilic surface: 191.833

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.