MMsINC Database Search


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MMsINC code: MMs03258120

Type: Neutral
Formula: C₁₃H₁₂N₃+

SMILES:

[n+]1(ccccc1-c1[nH]c2c(n1)cccc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2605 kcal/mol

Physical Properties
Molecular Weight: 210.26 g/mol	logS: -3.07052	SlogP: 2.4136	Reactive groups: 0

Topological Properties
Globularity: 0.00676739	Sterimol/B1: 2.09629	Sterimol/B2: 2.23017	Sterimol/B3: 2.49104
Sterimol/B4: 6.13204	Sterimol/L: 13.7434

Surface and Volume Properties
Accessible surface: 423.689	Positive charged surface: 282.559	Negative charged surface: 141.13	Volume: 209
Hydrophobic surface: 354.777	Hydrophilic surface: 68.912

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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: no related molecules available.