MMsINC Database Search


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

MMsINC code: MMs00490712

Type: Tautomer
Formula: C₁₃H₁₁NO

SMILES:

Oc1ccccc1\N=C/c1ccccc1

InChI:

InChI=1/C13H11NO/c15-13-9-5-4-8-12(13)14-10-11-6-2-1-3-7-11/h1-10,15H/b14-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.089 kcal/mol

Physical Properties
Molecular Weight: 197.237 g/mol	logS: -2.94767	SlogP: 3.1428	Reactive groups: 0

Topological Properties
Globularity: 0.225447	Sterimol/B1: 2.47066	Sterimol/B2: 3.30466	Sterimol/B3: 4.21215
Sterimol/B4: 6.23185	Sterimol/L: 10.9963

Surface and Volume Properties
Accessible surface: 391.167	Positive charged surface: 228.973	Negative charged surface: 162.193	Volume: 198.25
Hydrophobic surface: 327.345	Hydrophilic surface: 63.822

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

Parent related molecule:

MMs00490711
CHEMBLOCK-ZINC00054400