MMsINC Database Search


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MMsINC code: MMs00594423

Type: Neutral
Formula: C₁₂H₁₀N₃+

SMILES:

[nH+]1c2c([nH]c1-c1ccccc1)ccnc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9292 kcal/mol

Physical Properties
Molecular Weight: 196.233 g/mol	logS: -3.20771	SlogP: 2.044	Reactive groups: 0

Topological Properties
Globularity: 0.0180804	Sterimol/B1: 2.4742	Sterimol/B2: 2.49584	Sterimol/B3: 3.69923
Sterimol/B4: 4.11288	Sterimol/L: 13.7568

Surface and Volume Properties
Accessible surface: 402.847	Positive charged surface: 277.252	Negative charged surface: 125.595	Volume: 195.375
Hydrophobic surface: 293.508	Hydrophilic surface: 109.339

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

MMs00594424
CHEMBRIDGE-ZINC00191228