MMsINC Database Search


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MMsINC code: MMs02674650

Type: Ionized
Formula: C₁₃H₁₃N₂O₃-

SMILES:

O=C(Nc1ncccc1)C1CC=CCC1C(=O)[O-]

InChI:

InChI=1/C13H14N2O3/c16-12(15-11-7-3-4-8-14-11)9-5-1-2-6-10(9)13(17)18/h1-4,7-10H,5-6H2,(H,17,18)(H,14,15,16)/p-1/t9-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-0.355014 kcal/mol

Physical Properties
Molecular Weight: 245.258 g/mol	logS: -0.82784	SlogP: 0.3524	Reactive groups: 0

Topological Properties
Globularity: 0.11323	Sterimol/B1: 3.5935	Sterimol/B2: 3.70457	Sterimol/B3: 4.42824
Sterimol/B4: 4.79771	Sterimol/L: 12.7292

Surface and Volume Properties
Accessible surface: 438.909	Positive charged surface: 272.981	Negative charged surface: 165.928	Volume: 228.25
Hydrophobic surface: 305.697	Hydrophilic surface: 133.212

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs02674649
PUBCHEM-ZINC00398305