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MMsINC code: MMs01829747

Type: Neutral
Formula: C₁₁H₁₂N₃+

SMILES:

[nH+]1c2c(n(CCC#N)c1C)cccc2

InChI:

InChI=1/C11H11N3/c1-9-13-10-5-2-3-6-11(10)14(9)8-4-7-12/h2-3,5-6H,4,8H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.1882 kcal/mol

Physical Properties
Molecular Weight: 186.238 g/mol	logS: -1.92578	SlogP: 1.9439	Reactive groups: 0

Topological Properties
Globularity: 0.0660026	Sterimol/B1: 2.47474	Sterimol/B2: 2.62763	Sterimol/B3: 3.03009
Sterimol/B4: 7.06322	Sterimol/L: 12.4221

Surface and Volume Properties
Accessible surface: 403.361	Positive charged surface: 256.143	Negative charged surface: 147.218	Volume: 193.875
Hydrophobic surface: 267.687	Hydrophilic surface: 135.674

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

MMs01829748
IBS-ZINC02312167