MMsINC Database Search


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

MMsINC code: MMs03625988

Type: Neutral
Formula: C₁₆H₁₆N₅O+

SMILES:

O=C1N(C=Nc2c1[nH]c1c2cccc1)CCC[n+]1cc[nH]c1

InChI:

InChI=1/C16H15N5O/c22-16-15-14(12-4-1-2-5-13(12)19-15)18-11-21(16)8-3-7-20-9-6-17-10-20/h1-2,4-6,9-11H,3,7-8H2,(H,19,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9117 kcal/mol

Physical Properties
Molecular Weight: 294.338 g/mol	logS: -2.89451	SlogP: 2.2558	Reactive groups: 0

Topological Properties
Globularity: 0.0736897	Sterimol/B1: 2.9695	Sterimol/B2: 3.40047	Sterimol/B3: 4.66933
Sterimol/B4: 5.01249	Sterimol/L: 16.9828

Surface and Volume Properties
Accessible surface: 547.74	Positive charged surface: 401.402	Negative charged surface: 140.494	Volume: 281.375
Hydrophobic surface: 342.171	Hydrophilic surface: 205.569

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.