MMsINC Database Search


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MMsINC code: MMs00078621

Type: Neutral
Formula: C₁₈H₁₈N₃+

SMILES:

[nH+]1c2c(CCC2)c(NCc2cccnc2)c2c1cccc2

InChI:

InChI=1/C18H17N3/c1-2-8-16-14(6-1)18(15-7-3-9-17(15)21-16)20-12-13-5-4-10-19-11-13/h1-2,4-6,8,10-11H,3,7,9,12H2,(H,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5845 kcal/mol

Physical Properties
Molecular Weight: 276.363 g/mol	logS: -2.82884	SlogP: 3.41604	Reactive groups: 0

Topological Properties
Globularity: 0.0589888	Sterimol/B1: 2.39992	Sterimol/B2: 2.58837	Sterimol/B3: 3.74258
Sterimol/B4: 9.37148	Sterimol/L: 13.8261

Surface and Volume Properties
Accessible surface: 522.104	Positive charged surface: 362.344	Negative charged surface: 154.159	Volume: 282.875
Hydrophobic surface: 456.961	Hydrophilic surface: 65.143

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

MMs00078622
ASINEX-ZINC00122797