MMsINC Database Search


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MMsINC code: MMs02627145

Type: Neutral
Formula: C₁₁H₁₂N₃+

SMILES:

[n+]1(ccccc1N)Cc1ncccc1

InChI:

InChI=1/C11H11N3/c12-11-6-2-4-8-14(11)9-10-5-1-3-7-13-10/h1-8,12H,9H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5662 kcal/mol

Physical Properties
Molecular Weight: 186.238 g/mol	logS: -0.69118	SlogP: 1.266	Reactive groups: 0

Topological Properties
Globularity: 0.173859	Sterimol/B1: 2.74574	Sterimol/B2: 3.21389	Sterimol/B3: 4.03528
Sterimol/B4: 4.76568	Sterimol/L: 11.5359

Surface and Volume Properties
Accessible surface: 391.924	Positive charged surface: 275.593	Negative charged surface: 116.331	Volume: 191.25
Hydrophobic surface: 320.214	Hydrophilic surface: 71.71

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: no related molecules available.