MMsINC Database Search


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

MMsINC code: MMs01752913

Type: Tautomer
Formula: C₂₁H₁₇N₅

SMILES:

n1c2c(n(C)c1-c1ccc(cc1)-c1nc3c(n1C)ccnc3)cccc2

InChI:

InChI=1/C21H17N5/c1-25-18-6-4-3-5-16(18)23-20(25)14-7-9-15(10-8-14)21-24-17-13-22-12-11-19(17)26(21)2/h3-13H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.897 kcal/mol

Physical Properties
Molecular Weight: 339.402 g/mol	logS: -6.12548	SlogP: 4.9074	Reactive groups: 0

Topological Properties
Globularity: 0.00587232	Sterimol/B1: 2.09251	Sterimol/B2: 2.18929	Sterimol/B3: 2.70494
Sterimol/B4: 6.6274	Sterimol/L: 19.5839

Surface and Volume Properties
Accessible surface: 583.446	Positive charged surface: 393.093	Negative charged surface: 190.353	Volume: 327.375
Hydrophobic surface: 527.613	Hydrophilic surface: 55.833

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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: 0

search links for this molecule:

Parent related molecule:

MMs01752912
IBS-ZINC00547343