MMsINC Database Search


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MMsINC code: MMs00099713

Type: Tautomer
Formula: C₁₀H₁₇N₃+2

SMILES:

[nH+]1cc(ccc1N)C1[NH+](CCC1)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+2/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4584 kcal/mol

Physical Properties
Molecular Weight: 179.267 g/mol	logS: -0.53393	SlogP: -0.472	Reactive groups: 0

Topological Properties
Globularity: 0.0987934	Sterimol/B1: 2.13346	Sterimol/B2: 2.98769	Sterimol/B3: 3.65084
Sterimol/B4: 5.90849	Sterimol/L: 11.815

Surface and Volume Properties
Accessible surface: 391.926	Positive charged surface: 331.411	Negative charged surface: 60.5152	Volume: 193
Hydrophobic surface: 243.973	Hydrophilic surface: 147.953

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