MMsINC Database Search


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MMsINC code: MMs00567528

Type: Tautomer
Formula: C₁₁H₁₅N₃+2

SMILES:

[nH+]1ccn(c1)CC([NH3+])c1ccccc1

InChI:

InChI=1/C11H13N3/c12-11(8-14-7-6-13-9-14)10-4-2-1-3-5-10/h1-7,9,11H,8,12H2/p+2/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.358 kcal/mol

Physical Properties
Molecular Weight: 189.262 g/mol	logS: -1.29359	SlogP: 0.6473	Reactive groups: 0

Topological Properties
Globularity: 0.0875363	Sterimol/B1: 2.78626	Sterimol/B2: 3.60128	Sterimol/B3: 3.89518
Sterimol/B4: 4.15688	Sterimol/L: 13.5165

Surface and Volume Properties
Accessible surface: 415.85	Positive charged surface: 333.901	Negative charged surface: 81.9488	Volume: 203.5
Hydrophobic surface: 260.166	Hydrophilic surface: 155.684

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:

MMs00567527
CHEMBLOCK-ZINC04635032