MMsINC Database Search


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

MMsINC code: MMs00815882

Type: Neutral
Formula: C₁₀H₁₀N₂O₂

SMILES:

O=C/1N(c2c(cccc2C)\C\1=N\O)C

InChI:

InChI=1/C10H10N2O2/c1-6-4-3-5-7-8(11-14)10(13)12(2)9(6)7/h3-5,14H,1-2H3/b11-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3439 kcal/mol

Physical Properties
Molecular Weight: 190.202 g/mol	logS: -1.91042	SlogP: 1.14972	Reactive groups: 0

Topological Properties
Globularity: 0.0252492	Sterimol/B1: 2.13107	Sterimol/B2: 2.50015	Sterimol/B3: 4.15073
Sterimol/B4: 5.87978	Sterimol/L: 11.6094

Surface and Volume Properties
Accessible surface: 372.758	Positive charged surface: 231.595	Negative charged surface: 141.163	Volume: 177.75
Hydrophobic surface: 249.521	Hydrophilic surface: 123.237

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.