MMsINC Database Search


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MMsINC code: MMs02659696

Type: Neutral
Formula: C₁₁H₁₀N₃+

SMILES:

[n+]1(c2[nH]c3ncccc3c2ccc1)C

InChI:

InChI=1/C11H9N3/c1-14-7-3-5-9-8-4-2-6-12-10(8)13-11(9)14/h2-7H,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0906 kcal/mol

Physical Properties
Molecular Weight: 184.222 g/mol	logS: -3.82148	SlogP: 1.8998	Reactive groups: 0

Topological Properties
Globularity: 0.00920003	Sterimol/B1: 2.10954	Sterimol/B2: 2.26877	Sterimol/B3: 2.51336
Sterimol/B4: 6.01674	Sterimol/L: 11.5413

Surface and Volume Properties
Accessible surface: 377.274	Positive charged surface: 277.337	Negative charged surface: 87.4666	Volume: 184
Hydrophobic surface: 304.272	Hydrophilic surface: 73.002

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.