MMsINC Database Search


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

MMsINC code: MMs02197639

Type: Neutral
Formula: C₁₂H₁₀N₂O₂

SMILES:

O(C(=O)c1cccnc1)c1ccc(nc1)C

InChI:

InChI=1/C12H10N2O2/c1-9-4-5-11(8-14-9)16-12(15)10-3-2-6-13-7-10/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5191 kcal/mol

Physical Properties
Molecular Weight: 214.224 g/mol	logS: -1.29605	SlogP: 2.00422	Reactive groups: 0

Topological Properties
Globularity: 0.04388	Sterimol/B1: 2.58735	Sterimol/B2: 3.17958	Sterimol/B3: 3.30401
Sterimol/B4: 3.68458	Sterimol/L: 15.0269

Surface and Volume Properties
Accessible surface: 432.24	Positive charged surface: 290.932	Negative charged surface: 141.308	Volume: 203.5
Hydrophobic surface: 372.497	Hydrophilic surface: 59.743

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.