MMsINC Database Search


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

MMsINC code: MMs00092356

Type: Neutral
Formula: C₁₂H₁₄N₂O₃

SMILES:

OC(=O)c1cc2nc([nH]c2cc1)CCC(O)C

InChI:

InChI=1/C12H14N2O3/c1-7(15)2-5-11-13-9-4-3-8(12(16)17)6-10(9)14-11/h3-4,6-7,15H,2,5H2,1H3,(H,13,14)(H,16,17)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.4548 kcal/mol

Physical Properties
Molecular Weight: 234.255 g/mol	logS: -1.96727	SlogP: 1.57447	Reactive groups: 0

Topological Properties
Globularity: 0.0402509	Sterimol/B1: 2.50679	Sterimol/B2: 3.38223	Sterimol/B3: 4.18
Sterimol/B4: 5.11486	Sterimol/L: 15.8543

Surface and Volume Properties
Accessible surface: 459.404	Positive charged surface: 300.541	Negative charged surface: 158.863	Volume: 219.375
Hydrophobic surface: 257.866	Hydrophilic surface: 201.538

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs00092357
ASINEX-ZINC00207133