MMsINC Database Search


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MMsINC code: MMs01920197

Type: Neutral
Formula: C₁₆H₂₀N₆O₂

SMILES:

O=[N+]([O-])c1c(nc(nc1N)N1CCCCC1)NCc1ccccc1

InChI:

InChI=1/C16H20N6O2/c17-14-13(22(23)24)15(18-11-12-7-3-1-4-8-12)20-16(19-14)21-9-5-2-6-10-21/h1,3-4,7-8H,2,5-6,9-11H2,(H3,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8712 kcal/mol

Physical Properties
Molecular Weight: 328.376 g/mol	logS: -4.26903	SlogP: 2.8358	Reactive groups: 0

Topological Properties
Globularity: 0.0624551	Sterimol/B1: 3.52303	Sterimol/B2: 3.59038	Sterimol/B3: 3.70187
Sterimol/B4: 7.37644	Sterimol/L: 16.5433

Surface and Volume Properties
Accessible surface: 587.253	Positive charged surface: 378.811	Negative charged surface: 208.442	Volume: 307.5
Hydrophobic surface: 401.96	Hydrophilic surface: 185.293

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.