MMsINC Database Search


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MMsINC code: MMs00501982

Type: Ionized
Formula: C₁₁H₁₃N₂O₂+

SMILES:

o1nc(cc1C[NH3+])-c1ccc(OC)cc1

InChI:

InChI=1/C11H12N2O2/c1-14-9-4-2-8(3-5-9)11-6-10(7-12)15-13-11/h2-6H,7,12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.5367 kcal/mol

Physical Properties
Molecular Weight: 205.237 g/mol	logS: -2.27024	SlogP: 1.3585	Reactive groups: 0

Topological Properties
Globularity: 0.0218787	Sterimol/B1: 2.53283	Sterimol/B2: 2.68747	Sterimol/B3: 2.98712
Sterimol/B4: 4.82115	Sterimol/L: 15.5329

Surface and Volume Properties
Accessible surface: 441.577	Positive charged surface: 310.095	Negative charged surface: 131.482	Volume: 201.5
Hydrophobic surface: 318.276	Hydrophilic surface: 123.301

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00501981
CHEMBLOCK-ZINC00169748