MMsINC Database Search


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

MMsINC code: MMs03205150

Type: Ionized
Formula: C₁₆H₁₆N₅+

SMILES:

[NH2+]1CCc2[nH]cnc2C1(c1ncccc1)c1ncccc1

InChI:

InChI=1/C16H15N5/c1-3-8-17-13(5-1)16(14-6-2-4-9-18-14)15-12(7-10-21-16)19-11-20-15/h1-6,8-9,11,21H,7,10H2,(H,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3794 kcal/mol

Physical Properties
Molecular Weight: 278.339 g/mol	logS: -1.52028	SlogP: 0.92257	Reactive groups: 0

Topological Properties
Globularity: 0.523272	Sterimol/B1: 3.87157	Sterimol/B2: 4.14482	Sterimol/B3: 5.38774
Sterimol/B4: 6.73905	Sterimol/L: 11.9456

Surface and Volume Properties
Accessible surface: 492.799	Positive charged surface: 389.795	Negative charged surface: 103.004	Volume: 271.75
Hydrophobic surface: 429.425	Hydrophilic surface: 63.374

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

Parent related molecule:

MMs03205149
PUBCHEM-ZINC05117575