MMsINC Database Search


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

MMsINC code: MMs02103458

Type: Neutral
Formula: C₁₄H₁₂N₂O₂

SMILES:

O(C)c1ccc(cc1)-c1nc2c(n1O)cccc2

InChI:

InChI=1/C14H12N2O2/c1-18-11-8-6-10(7-9-11)14-15-12-4-2-3-5-13(12)16(14)17/h2-9,17H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3061 kcal/mol

Physical Properties
Molecular Weight: 240.262 g/mol	logS: -4.15508	SlogP: 2.9492	Reactive groups: 0

Topological Properties
Globularity: 0.00907895	Sterimol/B1: 2.46572	Sterimol/B2: 2.51793	Sterimol/B3: 3.52885
Sterimol/B4: 4.64706	Sterimol/L: 15.8401

Surface and Volume Properties
Accessible surface: 457.77	Positive charged surface: 282.798	Negative charged surface: 174.972	Volume: 230
Hydrophobic surface: 387.428	Hydrophilic surface: 70.342

Pharmacophoric Properties
Hydrogen bond donors: 1	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.