MMsINC Database Search


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MMsINC code: MMs01977474

Type: Tautomer
Formula: C₁₅H₂₀N₆+2

SMILES:

[nH+]1c2ncnc(NCC[NH+](Cc3ccccc3)C)c2[nH]c1

InChI:

InChI=1/C15H18N6/c1-21(9-12-5-3-2-4-6-12)8-7-16-14-13-15(18-10-17-13)20-11-19-14/h2-6,10-11H,7-9H2,1H3,(H2,16,17,18,19,20)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0535 kcal/mol

Physical Properties
Molecular Weight: 284.367 g/mol	logS: -3.19667	SlogP: 0.1652	Reactive groups: 0

Topological Properties
Globularity: 0.059339	Sterimol/B1: 2.22995	Sterimol/B2: 3.91909	Sterimol/B3: 4.63107
Sterimol/B4: 5.86073	Sterimol/L: 17.9351

Surface and Volume Properties
Accessible surface: 556.858	Positive charged surface: 444.757	Negative charged surface: 112.101	Volume: 289.125
Hydrophobic surface: 332.249	Hydrophilic surface: 224.609

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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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Parent related molecule:

MMs01977473
IFLAB-ZINC00213922