MMsINC Database Search


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MMsINC code: MMs02996363

Type: Ionized
Formula: C₁₀H₁₃N₂O₃+

SMILES:

OC(C[NH+]1CC1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C10H12N2O3/c13-10(7-11-5-6-11)8-1-3-9(4-2-8)12(14)15/h1-4,10,13H,5-7H2/p+1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6084 kcal/mol

Physical Properties
Molecular Weight: 209.225 g/mol	logS: -1.96847	SlogP: -0.3778	Reactive groups: 1

Topological Properties
Globularity: 0.076277	Sterimol/B1: 2.47184	Sterimol/B2: 3.50765	Sterimol/B3: 3.58659
Sterimol/B4: 4.9818	Sterimol/L: 13.7594

Surface and Volume Properties
Accessible surface: 418.123	Positive charged surface: 270.608	Negative charged surface: 147.514	Volume: 199.25
Hydrophobic surface: 285.361	Hydrophilic surface: 132.762

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

MMs02996362
PUBCHEM-ZINC03121381