MMsINC Database Search


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

MMsINC code: MMs01742601

Type: Ionized
Formula: C₁₆H₁₆N₅O+

SMILES:

O=C1N(C=Nc2c1[nH]c1c2cc(cc1)C)CCc1[nH+]c[nH]c1

InChI:

InChI=1/C16H15N5O/c1-10-2-3-13-12(6-10)14-15(20-13)16(22)21(9-19-14)5-4-11-7-17-8-18-11/h2-3,6-9,20H,4-5H2,1H3,(H,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.2785 kcal/mol

Physical Properties
Molecular Weight: 294.338 g/mol	logS: -3.4606	SlogP: 1.97679	Reactive groups: 0

Topological Properties
Globularity: 0.0154709	Sterimol/B1: 2.44998	Sterimol/B2: 2.55634	Sterimol/B3: 3.10264
Sterimol/B4: 5.67524	Sterimol/L: 18.1088

Surface and Volume Properties
Accessible surface: 541.07	Positive charged surface: 399.87	Negative charged surface: 135.652	Volume: 279.625
Hydrophobic surface: 332.648	Hydrophilic surface: 208.422

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:

Parent related molecule:

MMs01742600
IBS-ZINC00506836