MMsINC Database Search


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

MMsINC code: MMs02860753

Type: Neutral
Formula: C₁₃H₁₅N₃

SMILES:

n1c(nc(nc1CC)CC)-c1ccccc1

InChI:

InChI=1/C13H15N3/c1-3-11-14-12(4-2)16-13(15-11)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.0053 kcal/mol

Physical Properties
Molecular Weight: 213.284 g/mol	logS: -3.52398	SlogP: 2.66334	Reactive groups: 0

Topological Properties
Globularity: 0.0611776	Sterimol/B1: 2.17372	Sterimol/B2: 2.39798	Sterimol/B3: 3.51182
Sterimol/B4: 8.71838	Sterimol/L: 11.9982

Surface and Volume Properties
Accessible surface: 477.361	Positive charged surface: 303.649	Negative charged surface: 167.225	Volume: 226.125
Hydrophobic surface: 398.509	Hydrophilic surface: 78.852

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.