MMsINC Database Search


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MMsINC code: MMs02107391

Type: Neutral
Formula: C₁₁H₁₀N₃+

SMILES:

[n+]1(ccn(c1)-c1ccccc1C#N)C

InChI:

InChI=1/C11H10N3/c1-13-6-7-14(9-13)11-5-3-2-4-10(11)8-12/h2-7,9H,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9796 kcal/mol

Physical Properties
Molecular Weight: 184.222 g/mol	logS: -1.92752	SlogP: 1.53268	Reactive groups: 0

Topological Properties
Globularity: 0.0587452	Sterimol/B1: 2.4394	Sterimol/B2: 3.30191	Sterimol/B3: 3.40672
Sterimol/B4: 5.90292	Sterimol/L: 12.332

Surface and Volume Properties
Accessible surface: 394.381	Positive charged surface: 283.932	Negative charged surface: 110.449	Volume: 189.625
Hydrophobic surface: 257.464	Hydrophilic surface: 136.917

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.