MMsINC Database Search


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MMsINC code: MMs00274260

Type: Ionized
Formula: C₁₀H₁₈N₃+

SMILES:

[NH+](CCNCc1cccnc1)(C)C

InChI:

InChI=1/C10H17N3/c1-13(2)7-6-12-9-10-4-3-5-11-8-10/h3-5,8,12H,6-7,9H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.2232 kcal/mol

Physical Properties
Molecular Weight: 180.275 g/mol	logS: 0.25926	SlogP: -0.4179	Reactive groups: 0

Topological Properties
Globularity: 0.0791367	Sterimol/B1: 2.36485	Sterimol/B2: 2.49683	Sterimol/B3: 4.14477
Sterimol/B4: 4.26973	Sterimol/L: 14.4626

Surface and Volume Properties
Accessible surface: 437.981	Positive charged surface: 380.6	Negative charged surface: 57.3807	Volume: 202.5
Hydrophobic surface: 339.918	Hydrophilic surface: 98.063

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs00274258
ASINEX-ZINC02518419