MMsINC Database Search


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MMsINC code: MMs02140486

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2486 kcal/mol

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

Topological Properties
Globularity: 0.117994	Sterimol/B1: 2.21242	Sterimol/B2: 4.09357	Sterimol/B3: 4.2208
Sterimol/B4: 4.76055	Sterimol/L: 12.2451

Surface and Volume Properties
Accessible surface: 393.949	Positive charged surface: 291.242	Negative charged surface: 102.707	Volume: 185.875
Hydrophobic surface: 274.276	Hydrophilic surface: 119.673

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

MMs02140487
MAYBRIDGE-ZINC00145447