MMsINC Database Search


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MMsINC code: MMs01723021

Type: Neutral
Formula: C₁₀H₁₄N₃+

SMILES:

[NH+](/Cc1cccnc1)=C/1\NCCC\1

InChI:

InChI=1/C10H13N3/c1-3-9(7-11-5-1)8-13-10-4-2-6-12-10/h1,3,5,7H,2,4,6,8H2,(H,12,13)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.7984 kcal/mol

Physical Properties
Molecular Weight: 176.243 g/mol	logS: -0.57578	SlogP: -0.2895	Reactive groups: 0

Topological Properties
Globularity: 0.0887415	Sterimol/B1: 2.32337	Sterimol/B2: 2.62554	Sterimol/B3: 3.67232
Sterimol/B4: 4.11404	Sterimol/L: 13.1893

Surface and Volume Properties
Accessible surface: 403.911	Positive charged surface: 330.617	Negative charged surface: 73.2933	Volume: 185.375
Hydrophobic surface: 314.271	Hydrophilic surface: 89.64

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

MMs01723022
ENAMINE-ZINC07141351