MMsINC Database Search


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

MMsINC code: MMs01746428

Type: Ionized
Formula: C₁₅H₁₄N₅O+

SMILES:

O=C1N(C=Nc2c1[nH]c1c2cccc1)CCc1[nH+]c[nH]c1

InChI:

InChI=1/C15H13N5O/c21-15-14-13(11-3-1-2-4-12(11)19-14)18-9-20(15)6-5-10-7-16-8-17-10/h1-4,7-9,19H,5-6H2,(H,16,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.0353 kcal/mol

Physical Properties
Molecular Weight: 280.311 g/mol	logS: -2.98668	SlogP: 1.66837	Reactive groups: 0

Topological Properties
Globularity: 0.016397	Sterimol/B1: 2.43532	Sterimol/B2: 3.07099	Sterimol/B3: 3.1428
Sterimol/B4: 4.83802	Sterimol/L: 17.3742

Surface and Volume Properties
Accessible surface: 518.855	Positive charged surface: 379.652	Negative charged surface: 133.418	Volume: 263.875
Hydrophobic surface: 308.702	Hydrophilic surface: 210.153

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:

MMs01746427
IBS-ZINC00526065