MMsINC Database Search


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MMsINC code: MMs02093062

Type: Neutral
Formula: C₁₀H₁₈N₄+2

SMILES:

[nH+]1cccc(N)c1N1CC[NH+](CC1)C

InChI:

InChI=1/C10H16N4/c1-13-5-7-14(8-6-13)10-9(11)3-2-4-12-10/h2-4H,5-8,11H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.226 kcal/mol

Physical Properties
Molecular Weight: 194.282 g/mol	logS: -0.08424	SlogP: -1.5824	Reactive groups: 0

Topological Properties
Globularity: 0.104121	Sterimol/B1: 2.95235	Sterimol/B2: 3.92813	Sterimol/B3: 3.9813
Sterimol/B4: 4.09412	Sterimol/L: 12.957

Surface and Volume Properties
Accessible surface: 412.704	Positive charged surface: 366.107	Negative charged surface: 46.5977	Volume: 208
Hydrophobic surface: 271.415	Hydrophilic surface: 141.289

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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

MMs02093064
KEYORGANICS-ZINC00168814