MMsINC Database Search


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MMsINC code: MMs03423542

Type: Neutral
Formula: C₁₃H₂₃N₆O₂+

SMILES:

O=C1N(C)C(=O)N(c2[nH]c([n+](c12)CCCCCC)NN)C

InChI:

InChI=1/C13H22N6O2/c1-4-5-6-7-8-19-9-10(15-12(19)16-14)17(2)13(21)18(3)11(9)20/h4-8,14H2,1-3H3,(H,15,16,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.7917 kcal/mol

Physical Properties
Molecular Weight: 295.367 g/mol	logS: -3.04113	SlogP: 1.0763	Reactive groups: 0

Topological Properties
Globularity: 0.0613122	Sterimol/B1: 2.47063	Sterimol/B2: 4.42089	Sterimol/B3: 4.79395
Sterimol/B4: 7.27259	Sterimol/L: 16.2632

Surface and Volume Properties
Accessible surface: 555.91	Positive charged surface: 456.145	Negative charged surface: 99.7654	Volume: 285.375
Hydrophobic surface: 344.059	Hydrophilic surface: 211.851

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 4
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: no related molecules available.