MMsINC Database Search


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MMsINC code: MMs00000071

Type: Neutral
Formula: C₁₂H₁₀N₃+

SMILES:

[nH+]1c2n(cc1-c1ccccc1)C=CC=N2

InChI:

InChI=1/C12H9N3/c1-2-5-10(6-3-1)11-9-15-8-4-7-13-12(15)14-11/h1-9H/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.5384 kcal/mol

Physical Properties
Molecular Weight: 196.233 g/mol	logS: -3.43389	SlogP: 2.1558	Reactive groups: 0

Topological Properties
Globularity: 0.0114788	Sterimol/B1: 2.39359	Sterimol/B2: 2.40865	Sterimol/B3: 3.5973
Sterimol/B4: 3.68477	Sterimol/L: 13.7683

Surface and Volume Properties
Accessible surface: 400.065	Positive charged surface: 275.936	Negative charged surface: 124.129	Volume: 197
Hydrophobic surface: 282.669	Hydrophilic surface: 117.396

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

MMs00000072
ACDBLOCKS-ZINC00088124