MMsINC Database Search


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

MMsINC code: MMs02670840

Type: Neutral
Formula: C₁₅H₁₅N₃

SMILES:

n1cccc(C#N)c1Nc1ccc(cc1)C(C)C

InChI:

InChI=1/C15H15N3/c1-11(2)12-5-7-14(8-6-12)18-15-13(10-16)4-3-9-17-15/h3-9,11H,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.087 kcal/mol

Physical Properties
Molecular Weight: 237.306 g/mol	logS: -3.91361	SlogP: 3.82028	Reactive groups: 0

Topological Properties
Globularity: 0.0570441	Sterimol/B1: 2.06085	Sterimol/B2: 4.54721	Sterimol/B3: 4.58768
Sterimol/B4: 4.801	Sterimol/L: 14.4241

Surface and Volume Properties
Accessible surface: 487.007	Positive charged surface: 306.379	Negative charged surface: 180.628	Volume: 246.125
Hydrophobic surface: 354.293	Hydrophilic surface: 132.714

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:

Ions/Tautomers related molecules: no related molecules available.