MMsINC Database Search


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MMsINC code: MMs03036547

Type: Neutral
Formula: C₁₆H₁₉N₃

SMILES:

n1c2c(ccc1NNC=1CCCCCC=1)cccc2

InChI:

InChI=1/C16H19N3/c1-2-4-9-14(8-3-1)18-19-16-12-11-13-7-5-6-10-15(13)17-16/h5-8,10-12,18H,1-4,9H2,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4023 kcal/mol

Physical Properties
Molecular Weight: 253.349 g/mol	logS: -3.31312	SlogP: 3.9993	Reactive groups: 0

Topological Properties
Globularity: 0.0281234	Sterimol/B1: 2.84283	Sterimol/B2: 3.20337	Sterimol/B3: 3.58492
Sterimol/B4: 5.22051	Sterimol/L: 15.9041

Surface and Volume Properties
Accessible surface: 509.45	Positive charged surface: 319.856	Negative charged surface: 184.059	Volume: 264
Hydrophobic surface: 449.114	Hydrophilic surface: 60.336

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.