MMsINC Database Search


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MMsINC code: MMs03525183

Type: Neutral
Formula: C₁₈H₁₉N₆+

SMILES:

[n+]12cc(n(c1cccc2)C)\C=C\c1ccc(cc1)\C=N\N=C(N)N

InChI:

InChI=1/C18H19N6/c1-23-16(13-24-11-3-2-4-17(23)24)10-9-14-5-7-15(8-6-14)12-21-22-18(19)20/h2-13H,1H3,(H4,19,20,22)/q+1/b10-9+,21-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9952 kcal/mol

Physical Properties
Molecular Weight: 319.392 g/mol	logS: -4.41045	SlogP: 1.9007	Reactive groups: 0

Topological Properties
Globularity: 0.0024515	Sterimol/B1: 2.04063	Sterimol/B2: 2.08585	Sterimol/B3: 2.6057
Sterimol/B4: 7.46316	Sterimol/L: 20.7048

Surface and Volume Properties
Accessible surface: 609.845	Positive charged surface: 432.801	Negative charged surface: 177.044	Volume: 319.5
Hydrophobic surface: 366.591	Hydrophilic surface: 243.254

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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.