MMsINC Database Search


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MMsINC code: MMs02393464

Type: Tautomer
Formula: C₁₁H₁₉N₆+

SMILES:

[NH+](CCNc1ncnc2[nH]cnc12)(CC)CC

InChI:

InChI=1/C11H18N6/c1-3-17(4-2)6-5-12-10-9-11(14-7-13-9)16-8-15-10/h7-8H,3-6H2,1-2H3,(H2,12,13,14,15,16)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.1328 kcal/mol

Physical Properties
Molecular Weight: 235.315 g/mol	logS: -2.10758	SlogP: -0.3105	Reactive groups: 0

Topological Properties
Globularity: 0.0745783	Sterimol/B1: 2.46127	Sterimol/B2: 3.02647	Sterimol/B3: 4.0875
Sterimol/B4: 6.04973	Sterimol/L: 14.4492

Surface and Volume Properties
Accessible surface: 492.859	Positive charged surface: 405.257	Negative charged surface: 87.6024	Volume: 241.625
Hydrophobic surface: 295.795	Hydrophilic surface: 197.064

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

search links for this molecule:

Parent related molecule:

MMs02393463
NCID-ZINC04691818