MMsINC Database Search


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

MMsINC code: MMs03302496

Type: Neutral
Formula: C₁₀H₁₂N₂O

SMILES:

Oc1cc(ccc1C=1NCCN=1)C

InChI:

InChI=1/C10H12N2O/c1-7-2-3-8(9(13)6-7)10-11-4-5-12-10/h2-3,6,13H,4-5H2,1H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6655 kcal/mol

Physical Properties
Molecular Weight: 176.219 g/mol	logS: -1.88659	SlogP: 1.05042	Reactive groups: 0

Topological Properties
Globularity: 0.0241262	Sterimol/B1: 2.43217	Sterimol/B2: 2.50961	Sterimol/B3: 3.57751
Sterimol/B4: 4.25201	Sterimol/L: 11.8986

Surface and Volume Properties
Accessible surface: 385.093	Positive charged surface: 281.749	Negative charged surface: 103.344	Volume: 177.625
Hydrophobic surface: 292.566	Hydrophilic surface: 92.527

Pharmacophoric Properties
Hydrogen bond donors: 2	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.