MMsINC Database Search


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

MMsINC code: MMs00016203

Type: Neutral
Formula: C₁₅H₁₅N₃

SMILES:

n1c2cc(N)c(cc2cc2cc(C)c(N)cc12)C

InChI:

InChI=1/C15H15N3/c1-8-3-10-5-11-4-9(2)13(17)7-15(11)18-14(10)6-12(8)16/h3-7H,16-17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6319 kcal/mol

Physical Properties
Molecular Weight: 237.306 g/mol	logS: -3.5828	SlogP: 3.16924	Reactive groups: 0

Topological Properties
Globularity: 0.0067268	Sterimol/B1: 2.51194	Sterimol/B2: 2.51769	Sterimol/B3: 2.64064
Sterimol/B4: 5.37923	Sterimol/L: 14.286

Surface and Volume Properties
Accessible surface: 462.3	Positive charged surface: 288.162	Negative charged surface: 163.235	Volume: 239.125
Hydrophobic surface: 333.426	Hydrophilic surface: 128.874

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.