MMsINC Database Search


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MMsINC code: MMs00111530

Type: Neutral
Formula: C₁₂H₁₂N₃+

SMILES:

[nH+]1ccn(c1)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C12H11N3/c1-2-4-12-11(3-1)10(7-14-12)8-15-6-5-13-9-15/h1-7,9,14H,8H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.9621 kcal/mol

Physical Properties
Molecular Weight: 198.249 g/mol	logS: -1.91652	SlogP: 2.0982	Reactive groups: 0

Topological Properties
Globularity: 0.164061	Sterimol/B1: 2.56041	Sterimol/B2: 3.42333	Sterimol/B3: 4.01419
Sterimol/B4: 6.91719	Sterimol/L: 11.5529

Surface and Volume Properties
Accessible surface: 408.538	Positive charged surface: 306.512	Negative charged surface: 99.1616	Volume: 201.875
Hydrophobic surface: 263.582	Hydrophilic surface: 144.956

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

MMs00111531
ASINEX-ZINC00293947