MMsINC Database Search


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

MMsINC code: MMs00056448

Type: Neutral
Formula: C₁₃H₁₂N₂O₂

SMILES:

O(C(=O)c1ccc(cc1)-c1ncc(N)cc1)C

InChI:

InChI=1/C13H12N2O2/c1-17-13(16)10-4-2-9(3-5-10)12-7-6-11(14)8-15-12/h2-8H,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0557 kcal/mol

Physical Properties
Molecular Weight: 228.251 g/mol	logS: -2.62453	SlogP: 2.1174	Reactive groups: 0

Topological Properties
Globularity: 0.00339953	Sterimol/B1: 2.37446	Sterimol/B2: 2.37553	Sterimol/B3: 3.15182
Sterimol/B4: 4.48843	Sterimol/L: 15.938

Surface and Volume Properties
Accessible surface: 456.64	Positive charged surface: 307.251	Negative charged surface: 143.424	Volume: 224.5
Hydrophobic surface: 339.944	Hydrophilic surface: 116.696

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

Ions/Tautomers related molecules: no related molecules available.