MMsINC Database Search


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MMsINC code: MMs01958935

Type: Tautomer
Formula: C₁₃H₁₉N₃+2

SMILES:

[nH+]1c2c(n(C)c1C1CC[NH2+]CC1)cccc2

InChI:

InChI=1/C13H17N3/c1-16-12-5-3-2-4-11(12)15-13(16)10-6-8-14-9-7-10/h2-5,10,14H,6-9H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.0654 kcal/mol

Physical Properties
Molecular Weight: 217.316 g/mol	logS: -1.71054	SlogP: 0.7924	Reactive groups: 0

Topological Properties
Globularity: 0.0980399	Sterimol/B1: 2.04427	Sterimol/B2: 3.6213	Sterimol/B3: 3.65142
Sterimol/B4: 6.92661	Sterimol/L: 13.6614

Surface and Volume Properties
Accessible surface: 451.564	Positive charged surface: 365.226	Negative charged surface: 86.3382	Volume: 233.75
Hydrophobic surface: 339.67	Hydrophilic surface: 111.894

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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:

MMs01958934
IBS-ZINC06645494