MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00840731

Type: Ionized
Formula: C₁₂H₁₁N₂O₃-

SMILES:

o1nc(nc1CCC(=O)[O-])-c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.9401 kcal/mol

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

Topological Properties
Globularity: 0.031042	Sterimol/B1: 3.14563	Sterimol/B2: 3.16464	Sterimol/B3: 3.22539
Sterimol/B4: 4.46221	Sterimol/L: 15.8355

Surface and Volume Properties
Accessible surface: 457.628	Positive charged surface: 244.827	Negative charged surface: 212.801	Volume: 214.875
Hydrophobic surface: 308.991	Hydrophilic surface: 148.637

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:

MMs00840730
CHEMDIV-ZINC00211876