MMsINC Database Search


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

MMsINC code: MMs00011751

Type: Neutral
Formula: C₈H₉NO

SMILES:

O=CNCc1ccccc1

InChI:

InChI=1/C8H9NO/c10-7-9-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.7911 kcal/mol

Physical Properties
Molecular Weight: 135.166 g/mol	logS: -1.42729	SlogP: 1.199	Reactive groups: 0

Topological Properties
Globularity: 0.0880983	Sterimol/B1: 2.6441	Sterimol/B2: 3.00854	Sterimol/B3: 3.61749
Sterimol/B4: 3.6177	Sterimol/L: 11.1429

Surface and Volume Properties
Accessible surface: 332.345	Positive charged surface: 207.694	Negative charged surface: 124.651	Volume: 140.25
Hydrophobic surface: 240.945	Hydrophilic surface: 91.4

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.