MMsINC Database Search


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MMsINC code: MMs00078659

Type: Neutral
Formula: C₁₃H₁₂N₃+

SMILES:

[nH+]1c2c([nH]c1-c1ccc(N)cc1)cccc2

InChI:

InChI=1/C13H11N3/c14-10-7-5-9(6-8-10)13-15-11-3-1-2-4-12(11)16-13/h1-8H,14H2,(H,15,16)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6204 kcal/mol

Physical Properties
Molecular Weight: 210.26 g/mol	logS: -4.18673	SlogP: 2.2312	Reactive groups: 0

Topological Properties
Globularity: 0.0132213	Sterimol/B1: 2.30519	Sterimol/B2: 2.65047	Sterimol/B3: 3.25403
Sterimol/B4: 4.62136	Sterimol/L: 14.5047

Surface and Volume Properties
Accessible surface: 433.954	Positive charged surface: 275.456	Negative charged surface: 158.498	Volume: 209.125
Hydrophobic surface: 308.071	Hydrophilic surface: 125.883

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

MMs00078660
ASINEX-ZINC00122928