MMsINC Database Search


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

MMsINC code: MMs02610571

Type: Neutral
Formula: C₁₅H₁₈N₄

SMILES:

n1c(cc(nc1C)N1CCCCC1)-c1cccnc1

InChI:

InChI=1/C15H18N4/c1-12-17-14(13-6-5-7-16-11-13)10-15(18-12)19-8-3-2-4-9-19/h5-7,10-11H,2-4,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4367 kcal/mol

Physical Properties
Molecular Weight: 254.337 g/mol	logS: -2.40989	SlogP: 2.83732	Reactive groups: 0

Topological Properties
Globularity: 0.0346229	Sterimol/B1: 1.969	Sterimol/B2: 2.83666	Sterimol/B3: 3.41488
Sterimol/B4: 8.21472	Sterimol/L: 14.817

Surface and Volume Properties
Accessible surface: 501.906	Positive charged surface: 377.876	Negative charged surface: 118.437	Volume: 261.25
Hydrophobic surface: 444.398	Hydrophilic surface: 57.508

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.