MMsINC Database Search


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

MMsINC code: MMs02082143

Type: Neutral
Formula: C₁₄H₁₆N₆

SMILES:

n1cnc2n(nnc2c1NCc1ccc(cc1)C)CC

InChI:

InChI=1/C14H16N6/c1-3-20-14-12(18-19-20)13(16-9-17-14)15-8-11-6-4-10(2)5-7-11/h4-7,9H,3,8H2,1-2H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6608 kcal/mol

Physical Properties
Molecular Weight: 268.324 g/mol	logS: -3.39478	SlogP: 2.69452	Reactive groups: 0

Topological Properties
Globularity: 0.0508856	Sterimol/B1: 2.69633	Sterimol/B2: 2.96399	Sterimol/B3: 4.27905
Sterimol/B4: 6.06559	Sterimol/L: 17.5657

Surface and Volume Properties
Accessible surface: 528.663	Positive charged surface: 356.771	Negative charged surface: 171.892	Volume: 262.5
Hydrophobic surface: 372.608	Hydrophilic surface: 156.055

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.