MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02175209

Type: Neutral
Formula: C₁₇H₁₇N₃O₅

SMILES:

O(\N=C(\C(C)(C)C)/c1ccccc1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-
]

InChI:

InChI=1/C17H17N3O5/c1-17(2,3)16(12-7-5-4-6-8-12)18-25-15-10-9-13(19(21)22)11-14(15)20(23)24/h4-11H,1-3H3/b18-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=171.956 kcal/mol

Physical Properties
Molecular Weight: 343.339 g/mol	logS: -5.8428	SlogP: 4.3322	Reactive groups: 0

Topological Properties
Globularity: 0.133276	Sterimol/B1: 2.52928	Sterimol/B2: 3.93562	Sterimol/B3: 5.09738
Sterimol/B4: 8.26532	Sterimol/L: 15.7643

Surface and Volume Properties
Accessible surface: 552.987	Positive charged surface: 254.4	Negative charged surface: 298.587	Volume: 305.75
Hydrophobic surface: 365.173	Hydrophilic surface: 187.814

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.