MMsINC Database Search


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MMsINC code: MMs00349456

Type: Ionized
Formula: C₁₂H₁₅N₂O₃-

SMILES:

O1CCCC1CNc1ccc(cc1N)C(=O)[O-]

InChI:

InChI=1/C12H16N2O3/c13-10-6-8(12(15)16)3-4-11(10)14-7-9-2-1-5-17-9/h3-4,6,9,14H,1-2,5,7,13H2,(H,15,16)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4006 kcal/mol

Physical Properties
Molecular Weight: 235.263 g/mol	logS: -1.82709	SlogP: 0.2232	Reactive groups: 0

Topological Properties
Globularity: 0.0437298	Sterimol/B1: 2.52915	Sterimol/B2: 3.30944	Sterimol/B3: 3.33472
Sterimol/B4: 6.03481	Sterimol/L: 14.9913

Surface and Volume Properties
Accessible surface: 455.074	Positive charged surface: 300.64	Negative charged surface: 154.434	Volume: 225.5
Hydrophobic surface: 292.094	Hydrophilic surface: 162.98

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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:

MMs00349455
ASINEX-ZINC04535819