MMsINC Database Search


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MMsINC code: MMs02818615

Type: Neutral
Formula: C₁₆H₁₆N₄

SMILES:

n1c(N)c2cc(ccc2nc1N)CCc1ccccc1

InChI:

InChI=1/C16H16N4/c17-15-13-10-12(7-6-11-4-2-1-3-5-11)8-9-14(13)19-16(18)20-15/h1-5,8-10H,6-7H2,(H4,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.69 kcal/mol

Physical Properties
Molecular Weight: 264.332 g/mol	logS: -4.98048	SlogP: 2.57934	Reactive groups: 0

Topological Properties
Globularity: 0.0170728	Sterimol/B1: 2.67947	Sterimol/B2: 2.76715	Sterimol/B3: 4.34936
Sterimol/B4: 4.97039	Sterimol/L: 17.0241

Surface and Volume Properties
Accessible surface: 511.643	Positive charged surface: 315.344	Negative charged surface: 190.763	Volume: 260.75
Hydrophobic surface: 331.767	Hydrophilic surface: 179.876

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules: no related molecules available.