MMsINC Database Search


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MMsINC code: MMs00000104

Type: Neutral
Formula: C₁₃H₁₂N₃+

SMILES:

[nH+]1c2n(cc1-c1ccc(cc1)C)C=CC=N2

InChI:

InChI=1/C13H11N3/c1-10-3-5-11(6-4-10)12-9-16-8-2-7-14-13(16)15-12/h2-9H,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.7535 kcal/mol

Physical Properties
Molecular Weight: 210.26 g/mol	logS: -3.90781	SlogP: 2.46422	Reactive groups: 0

Topological Properties
Globularity: 0.012437	Sterimol/B1: 2.42578	Sterimol/B2: 2.48969	Sterimol/B3: 3.60221
Sterimol/B4: 3.6865	Sterimol/L: 14.6765

Surface and Volume Properties
Accessible surface: 429.651	Positive charged surface: 302.982	Negative charged surface: 126.669	Volume: 210.875
Hydrophobic surface: 311.653	Hydrophilic surface: 117.998

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

MMs00000105
ACDBLOCKS-ZINC00136440