MMsINC Database Search


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

MMsINC code: MMs02467051

Type: Neutral
Formula: C₁₃H₁₂N₂O

SMILES:

O\N=C(/c1ccc(N)cc1)\c1ccccc1

InChI:

InChI=1/C13H12N2O/c14-12-8-6-11(7-9-12)13(15-16)10-4-2-1-3-5-10/h1-9,16H,14H2/b15-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.997 kcal/mol

Physical Properties
Molecular Weight: 212.252 g/mol	logS: -2.99379	SlogP: 2.4954	Reactive groups: 0

Topological Properties
Globularity: 0.0397145	Sterimol/B1: 2.76348	Sterimol/B2: 2.76684	Sterimol/B3: 2.80296
Sterimol/B4: 6.7221	Sterimol/L: 13.113

Surface and Volume Properties
Accessible surface: 430.327	Positive charged surface: 256.186	Negative charged surface: 174.141	Volume: 210
Hydrophobic surface: 302.765	Hydrophilic surface: 127.562

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.