MMsINC Database Search


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MMsINC code: MMs01866118

Type: Neutral
Formula: C₁₃H₂₃N₆+

SMILES:

[NH2+](CCCCCC)CCn1c2ncnc(N)c2nc1

InChI:

InChI=1/C13H22N6/c1-2-3-4-5-6-15-7-8-19-10-18-11-12(14)16-9-17-13(11)19/h9-10,15H,2-8H2,1H3,(H2,14,16,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.5072 kcal/mol

Physical Properties
Molecular Weight: 263.369 g/mol	logS: -3.21528	SlogP: 0.8186	Reactive groups: 0

Topological Properties
Globularity: 0.0292437	Sterimol/B1: 3.13194	Sterimol/B2: 3.28596	Sterimol/B3: 4.26586
Sterimol/B4: 4.87451	Sterimol/L: 19.3849

Surface and Volume Properties
Accessible surface: 564.39	Positive charged surface: 476.964	Negative charged surface: 87.4259	Volume: 276.75
Hydrophobic surface: 353.132	Hydrophilic surface: 211.258

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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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Ions/Tautomers related molecules

MMs01866119
IBS-ZINC02442851