MMsINC Database Search


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MMsINC code: MMs02140484

Type: Neutral
Formula: C₁₀H₁₄N₃+

SMILES:

[NH+]1=C(NCC1C)c1ccccc1N

InChI:

InChI=1/C10H13N3/c1-7-6-12-10(13-7)8-4-2-3-5-9(8)11/h2-5,7H,6,11H2,1H3,(H,12,13)/p+1/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.149 kcal/mol

Physical Properties
Molecular Weight: 176.243 g/mol	logS: -1.79832	SlogP: -0.9123	Reactive groups: 0

Topological Properties
Globularity: 0.0603928	Sterimol/B1: 2.77519	Sterimol/B2: 3.04678	Sterimol/B3: 3.37021
Sterimol/B4: 4.85949	Sterimol/L: 12.3157

Surface and Volume Properties
Accessible surface: 390.525	Positive charged surface: 288.571	Negative charged surface: 101.953	Volume: 185.75
Hydrophobic surface: 271.302	Hydrophilic surface: 119.223

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
Chiral centers: 1

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

MMs02140485
MAYBRIDGE-ZINC00145444