MMsINC Database Search


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

MMsINC code: MMs02506165

Type: Neutral
Formula: C₁₀H₁₀N₂O₂

SMILES:

O1CC(O)Cn2nc3c(cccc3)c12

InChI:

InChI=1/C10H10N2O2/c13-7-5-12-10(14-6-7)8-3-1-2-4-9(8)11-12/h1-4,7,13H,5-6H2/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3662 kcal/mol

Physical Properties
Molecular Weight: 190.202 g/mol	logS: -1.86955	SlogP: 1.056	Reactive groups: 0

Topological Properties
Globularity: 0.0315594	Sterimol/B1: 2.85729	Sterimol/B2: 2.88053	Sterimol/B3: 2.99089
Sterimol/B4: 4.85932	Sterimol/L: 12.567

Surface and Volume Properties
Accessible surface: 378.164	Positive charged surface: 237.209	Negative charged surface: 135.642	Volume: 174.125
Hydrophobic surface: 287.9	Hydrophilic surface: 90.264

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.