MMsINC Database Search


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MMsINC code: MMs00099714

Type: Ionized
Formula: C₁₀H₁₆N₃+

SMILES:

[NH+]1(CCCC1c1ccc(nc1)N)C

InChI:

InChI=1/C10H15N3/c1-13-6-2-3-9(13)8-4-5-10(11)12-7-8/h4-5,7,9H,2-3,6H2,1H3,(H2,11,12)/p+1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.8877 kcal/mol

Physical Properties
Molecular Weight: 178.259 g/mol	logS: -0.55832	SlogP: 0.1089	Reactive groups: 0

Topological Properties
Globularity: 0.130723	Sterimol/B1: 1.969	Sterimol/B2: 2.59517	Sterimol/B3: 3.77712
Sterimol/B4: 5.7039	Sterimol/L: 11.9682

Surface and Volume Properties
Accessible surface: 396.521	Positive charged surface: 324.574	Negative charged surface: 71.9478	Volume: 190.375
Hydrophobic surface: 266.163	Hydrophilic surface: 130.358

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

Parent related molecule:

MMs00099712
ASINEX-ZINC00251181