MMsINC Database Search


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MMsINC code: MMs00285871

Type: Neutral
Formula: C₁₆H₁₅N₃O₆

SMILES:

O(CCN(C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C)c1ccccc1

InChI:

InChI=1/C16H15N3O6/c1-17(7-8-25-15-5-3-2-4-6-15)16(20)12-9-13(18(21)22)11-14(10-12)19(23)24/h2-6,9-11H,7-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.492 kcal/mol

Physical Properties
Molecular Weight: 345.311 g/mol	logS: -4.8502	SlogP: 2.654	Reactive groups: 0

Topological Properties
Globularity: 0.0597583	Sterimol/B1: 2.55133	Sterimol/B2: 2.64742	Sterimol/B3: 4.3642
Sterimol/B4: 8.26222	Sterimol/L: 16.1284

Surface and Volume Properties
Accessible surface: 556.161	Positive charged surface: 270.4	Negative charged surface: 285.762	Volume: 298.25
Hydrophobic surface: 371.863	Hydrophilic surface: 184.298

Pharmacophoric Properties
Hydrogen bond donors: 0	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.