MMsINC Database Search


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MMsINC code: MMs03319476

Type: Ionized
Formula: C₁₂H₁₅N₂O₃-

SMILES:

O=C([O-])CN(N=O)C(CC)(C)c1ccccc1

InChI:

InChI=1/C12H16N2O3/c1-3-12(2,10-7-5-4-6-8-10)14(13-17)9-11(15)16/h4-8H,3,9H2,1-2H3,(H,15,16)/p-1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4462 kcal/mol

Physical Properties
Molecular Weight: 235.263 g/mol	logS: -2.67121	SlogP: 1.3566	Reactive groups: 0

Topological Properties
Globularity: 0.228849	Sterimol/B1: 2.53126	Sterimol/B2: 3.53192	Sterimol/B3: 4.84097
Sterimol/B4: 6.21047	Sterimol/L: 12.2548

Surface and Volume Properties
Accessible surface: 425.779	Positive charged surface: 222.69	Negative charged surface: 203.09	Volume: 228.625
Hydrophobic surface: 328.655	Hydrophilic surface: 97.124

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs03319475
PUBCHEM-ZINC05599439