MMsINC Database Search


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

MMsINC code: MMs01323108

Type: Neutral
Formula: C₁₆H₁₆N₂O

SMILES:

O1N=C(NC1c1ccccc1C)c1ccccc1C

InChI:

InChI=1/C16H16N2O/c1-11-7-3-5-9-13(11)15-17-16(19-18-15)14-10-6-4-8-12(14)2/h3-10,16H,1-2H3,(H,17,18)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3978 kcal/mol

Physical Properties
Molecular Weight: 252.317 g/mol	logS: -4.50387	SlogP: 3.37914	Reactive groups: 0

Topological Properties
Globularity: 0.0974234	Sterimol/B1: 2.51039	Sterimol/B2: 2.64735	Sterimol/B3: 4.45281
Sterimol/B4: 6.03165	Sterimol/L: 14.5859

Surface and Volume Properties
Accessible surface: 485.683	Positive charged surface: 276.064	Negative charged surface: 209.619	Volume: 255.75
Hydrophobic surface: 441.445	Hydrophilic surface: 44.238

Pharmacophoric Properties
Hydrogen bond donors: 1	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.