MMsINC Database Search


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MMsINC code: MMs01681104

Type: Neutral
Formula: C₁₃H₁₄N₃+

SMILES:

[nH+]1c2c([nH]c1-c1[nH]c(cc1C)C)cccc2

InChI:

InChI=1/C13H13N3/c1-8-7-9(2)14-12(8)13-15-10-5-3-4-6-11(10)16-13/h3-7,14H,1-2H3,(H,15,16)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.7925 kcal/mol

Physical Properties
Molecular Weight: 212.276 g/mol	logS: -3.35173	SlogP: 2.59394	Reactive groups: 0

Topological Properties
Globularity: 0.0362974	Sterimol/B1: 2.06931	Sterimol/B2: 2.19808	Sterimol/B3: 3.47757
Sterimol/B4: 6.615	Sterimol/L: 14.091

Surface and Volume Properties
Accessible surface: 446.942	Positive charged surface: 287.462	Negative charged surface: 159.48	Volume: 216.375
Hydrophobic surface: 366.412	Hydrophilic surface: 80.53

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

MMs01681105
ENAMINE-ZINC06589991