MMsINC Database Search


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MMsINC code: MMs01252575

Type: Neutral
Formula: C₁₄H₁₃N₃O₅

SMILES:

O(CC(=O)Nc1cc(OC)ccc1)c1cccnc1[N+](=O)[O-]

InChI:

InChI=1/C14H13N3O5/c1-21-11-5-2-4-10(8-11)16-13(18)9-22-12-6-3-7-15-14(12)17(19)20/h2-8H,9H2,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.739 kcal/mol

Physical Properties
Molecular Weight: 303.274 g/mol	logS: -3.32542	SlogP: 2.0159	Reactive groups: 0

Topological Properties
Globularity: 0.0164744	Sterimol/B1: 2.09379	Sterimol/B2: 3.43638	Sterimol/B3: 3.4491
Sterimol/B4: 5.52177	Sterimol/L: 18.1366

Surface and Volume Properties
Accessible surface: 528.59	Positive charged surface: 328.563	Negative charged surface: 200.027	Volume: 264.875
Hydrophobic surface: 375.88	Hydrophilic surface: 152.71

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.