MMsINC Database Search


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MMsINC code: MMs00584291

Type: Neutral
Formula: C₁₆H₁₅N₃O₄

SMILES:

O=C(Nc1ccc(N(C(=O)C)C)cc1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C16H15N3O4/c1-11(20)18(2)14-9-5-13(6-10-14)17-16(21)12-3-7-15(8-4-12)19(22)23/h3-10H,1-2H3,(H,17,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.35 kcal/mol

Physical Properties
Molecular Weight: 313.313 g/mol	logS: -4.24856	SlogP: 2.8298	Reactive groups: 0

Topological Properties
Globularity: 0.0306316	Sterimol/B1: 2.91034	Sterimol/B2: 3.51424	Sterimol/B3: 4.22464
Sterimol/B4: 4.5687	Sterimol/L: 18.772

Surface and Volume Properties
Accessible surface: 549.812	Positive charged surface: 289.341	Negative charged surface: 260.471	Volume: 286.125
Hydrophobic surface: 395.205	Hydrophilic surface: 154.607

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.