MMsINC Database Search


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MMsINC code: MMs00885893

Type: Tautomer
Formula: C₁₂H₂₁N₆+

SMILES:

[NH+](CCCC)(CCNc1ncnc2[nH]cnc12)C

InChI:

InChI=1/C12H20N6/c1-3-4-6-18(2)7-5-13-11-10-12(15-8-14-10)17-9-16-11/h8-9H,3-7H2,1-2H3,(H2,13,14,15,16,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.5789 kcal/mol

Physical Properties
Molecular Weight: 249.342 g/mol	logS: -2.49736	SlogP: 0.0796	Reactive groups: 0

Topological Properties
Globularity: 0.0414748	Sterimol/B1: 2.52405	Sterimol/B2: 3.99337	Sterimol/B3: 4.72934
Sterimol/B4: 4.91655	Sterimol/L: 17.6482

Surface and Volume Properties
Accessible surface: 531.943	Positive charged surface: 456.812	Negative charged surface: 75.1309	Volume: 258.875
Hydrophobic surface: 336.515	Hydrophilic surface: 195.428

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

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Parent related molecule:

MMs00885892
CHEMDIV-ZINC02719654