MMsINC Database Search


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

MMsINC code: MMs02465842

Type: Neutral
Formula: C₁₂H₁₂N₂O

SMILES:

O1Cc2c(NC1c1[nH]ccc1)cccc2

InChI:

InChI=1/C12H12N2O/c1-2-5-10-9(4-1)8-15-12(14-10)11-6-3-7-13-11/h1-7,12-14H,8H2/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.9433 kcal/mol

Physical Properties
Molecular Weight: 200.241 g/mol	logS: -1.69115	SlogP: 3.0175	Reactive groups: 0

Topological Properties
Globularity: 0.0465795	Sterimol/B1: 2.61511	Sterimol/B2: 3.00884	Sterimol/B3: 3.89556
Sterimol/B4: 4.15646	Sterimol/L: 13.672

Surface and Volume Properties
Accessible surface: 413.545	Positive charged surface: 247.955	Negative charged surface: 165.59	Volume: 199.125
Hydrophobic surface: 324.356	Hydrophilic surface: 89.189

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.