MMsINC Database Search


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MMsINC code: MMs03407052

Type: Neutral
Formula: C₁₂H₁₇N₃O₃

SMILES:

O(Cc1ccccc1)C(=O)C(N)CC[N+]([O-])=NC

InChI:

InChI=1/C12H17N3O3/c1-14-15(17)8-7-11(13)12(16)18-9-10-5-3-2-4-6-10/h2-6,11H,7-9,13H2,1H3/b15-14-/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6617 kcal/mol

Physical Properties
Molecular Weight: 251.286 g/mol	logS: -2.03245	SlogP: 1.3059	Reactive groups: 0

Topological Properties
Globularity: 0.0653604	Sterimol/B1: 2.27115	Sterimol/B2: 3.25461	Sterimol/B3: 3.50341
Sterimol/B4: 7.73947	Sterimol/L: 15.0198

Surface and Volume Properties
Accessible surface: 519.785	Positive charged surface: 336.821	Negative charged surface: 182.964	Volume: 244.75
Hydrophobic surface: 382.156	Hydrophilic surface: 137.629

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.