MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00044347

Type: Neutral
Formula: C₁₁H₁₂N₃+

SMILES:

[NH2+]1CCc2nc3ncccc3cc2C1

InChI:

InChI=1/C11H11N3/c1-2-8-6-9-7-12-5-3-10(9)14-11(8)13-4-1/h1-2,4,6,12H,3,5,7H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.8581 kcal/mol

Physical Properties
Molecular Weight: 186.238 g/mol	logS: -2.4778	SlogP: 0.51567	Reactive groups: 0

Topological Properties
Globularity: 0.0341215	Sterimol/B1: 2.66215	Sterimol/B2: 2.93074	Sterimol/B3: 3.5468
Sterimol/B4: 4.21959	Sterimol/L: 12.2238

Surface and Volume Properties
Accessible surface: 378.372	Positive charged surface: 285.107	Negative charged surface: 88.1373	Volume: 185.25
Hydrophobic surface: 285.243	Hydrophilic surface: 93.129

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

search links for this molecule:

Ions/Tautomers related molecules

MMs00044348
APOLLO-ZINC00154223