MMsINC Database Search


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MMsINC code: MMs01593825

Type: Neutral
Formula: C₁₆H₂₁N₃O

SMILES:

O=C(N\N=C\1/CCC=C/1CCCCC)c1cccnc1

InChI:

InChI=1/C16H21N3O/c1-2-3-4-7-13-8-5-10-15(13)18-19-16(20)14-9-6-11-17-12-14/h6,8-9,11-12H,2-5,7,10H2,1H3,(H,19,20)/b18-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0625 kcal/mol

Physical Properties
Molecular Weight: 271.364 g/mol	logS: -3.30724	SlogP: 3.4679	Reactive groups: 0

Topological Properties
Globularity: 0.0360104	Sterimol/B1: 2.15227	Sterimol/B2: 2.71405	Sterimol/B3: 3.49774
Sterimol/B4: 9.00471	Sterimol/L: 17.0597

Surface and Volume Properties
Accessible surface: 563.198	Positive charged surface: 400.637	Negative charged surface: 162.56	Volume: 284.125
Hydrophobic surface: 453.875	Hydrophilic surface: 109.323

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.