MMsINC Database Search


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MMsINC code: MMs00328419

Type: Ionized
Formula: C₁₂H₁₁N₂O₃-

SMILES:

o1nc(nc1CCC(=O)[O-])-c1cc(ccc1)C

InChI:

InChI=1/C12H12N2O3/c1-8-3-2-4-9(7-8)12-13-10(17-14-12)5-6-11(15)16/h2-4,7H,5-6H2,1H3,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.924 kcal/mol

Physical Properties
Molecular Weight: 231.231 g/mol	logS: -3.83089	SlogP: 0.72749	Reactive groups: 0

Topological Properties
Globularity: 0.0328575	Sterimol/B1: 2.4203	Sterimol/B2: 3.16843	Sterimol/B3: 3.21175
Sterimol/B4: 5.8072	Sterimol/L: 15.4037

Surface and Volume Properties
Accessible surface: 459.418	Positive charged surface: 245.844	Negative charged surface: 213.574	Volume: 214.5
Hydrophobic surface: 310.667	Hydrophilic surface: 148.751

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

search links for this molecule:

Parent related molecule:

MMs00328418
ASINEX-ZINC04383814