MMsINC Database Search


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MMsINC code: MMs00125382

Type: Neutral
Formula: C₁₁H₁₀N₃+

SMILES:

[n+]12c(N=C3N(C=CC=C3)C1)cccc2

InChI:

InChI=1/C11H10N3/c1-3-7-13-9-14-8-4-2-6-11(14)12-10(13)5-1/h1-8H,9H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.5214 kcal/mol

Physical Properties
Molecular Weight: 184.222 g/mol	logS: -1.28006	SlogP: 1.6271	Reactive groups: 0

Topological Properties
Globularity: 0.00840161	Sterimol/B1: 2.36366	Sterimol/B2: 2.36745	Sterimol/B3: 3.20715
Sterimol/B4: 4.65646	Sterimol/L: 12.049

Surface and Volume Properties
Accessible surface: 380.088	Positive charged surface: 238.521	Negative charged surface: 141.567	Volume: 183.25
Hydrophobic surface: 328.841	Hydrophilic surface: 51.247

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