MMsINC Database Search


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MMsINC code: MMs00075992

Type: Neutral
Formula: C₁₁H₁₄N₃+

SMILES:

[NH3+]C(Cn1nccc1)c1ccccc1

InChI:

InChI=1/C11H13N3/c12-11(9-14-8-4-7-13-14)10-5-2-1-3-6-10/h1-8,11H,9,12H2/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.076 kcal/mol

Physical Properties
Molecular Weight: 188.254 g/mol	logS: -1.1498	SlogP: 1.2282	Reactive groups: 0

Topological Properties
Globularity: 0.122561	Sterimol/B1: 3.50969	Sterimol/B2: 3.5626	Sterimol/B3: 3.75217
Sterimol/B4: 4.13635	Sterimol/L: 13.7209

Surface and Volume Properties
Accessible surface: 414.434	Positive charged surface: 281.954	Negative charged surface: 132.48	Volume: 200.125
Hydrophobic surface: 337.313	Hydrophilic surface: 77.121

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

MMs00075993
ASINEX-ZINC00106429