MMsINC Database Search


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MMsINC code: MMs00309925

Type: Neutral
Formula: C₁₉H₁₆N₃+

SMILES:

[nH+]1c2c(cccc2)c(NCc2cccnc2)c2c1cccc2

InChI:

InChI=1/C19H15N3/c1-3-9-17-15(7-1)19(16-8-2-4-10-18(16)22-17)21-13-14-6-5-11-20-12-14/h1-12H,13H2,(H,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6612 kcal/mol

Physical Properties
Molecular Weight: 286.358 g/mol	logS: -4.10193	SlogP: 4.0806	Reactive groups: 0

Topological Properties
Globularity: 0.0559979	Sterimol/B1: 2.4388	Sterimol/B2: 3.04125	Sterimol/B3: 3.91141
Sterimol/B4: 9.31719	Sterimol/L: 14.1629

Surface and Volume Properties
Accessible surface: 523.704	Positive charged surface: 330.19	Negative charged surface: 184.153	Volume: 291.625
Hydrophobic surface: 455.279	Hydrophilic surface: 68.425

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

search links for this molecule:

Ions/Tautomers related molecules

MMs00309926
ASINEX-ZINC04138997