MMsINC Database Search


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MMsINC code: MMs01949496

Type: Neutral
Formula: C₁₂H₁₂N₃+

SMILES:

[nH+]1c2c([nH]c1-c1n(ccc1)C)cccc2

InChI:

InChI=1/C12H11N3/c1-15-8-4-7-11(15)12-13-9-5-2-3-6-10(9)14-12/h2-8H,1H3,(H,13,14)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.1866 kcal/mol

Physical Properties
Molecular Weight: 198.249 g/mol	logS: -2.77188	SlogP: 2.3467	Reactive groups: 0

Topological Properties
Globularity: 0.0385188	Sterimol/B1: 2.10782	Sterimol/B2: 2.21372	Sterimol/B3: 3.28013
Sterimol/B4: 5.87369	Sterimol/L: 12.9473

Surface and Volume Properties
Accessible surface: 414.267	Positive charged surface: 267.696	Negative charged surface: 146.571	Volume: 202.25
Hydrophobic surface: 333.822	Hydrophilic surface: 80.445

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs01949497
IBS-ZINC05453838