MMsINC Database Search


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

MMsINC code: MMs01746427

Type: Neutral
Formula: C₁₅H₁₃N₅O

SMILES:

O=C1N(C=Nc2c1[nH]c1c2cccc1)CCc1nc[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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.9519 kcal/mol

Physical Properties
Molecular Weight: 279.303 g/mol	logS: -3.01107	SlogP: 2.24927	Reactive groups: 0

Topological Properties
Globularity: 0.021833	Sterimol/B1: 2.43337	Sterimol/B2: 3.12646	Sterimol/B3: 3.32609
Sterimol/B4: 4.76591	Sterimol/L: 17.1562

Surface and Volume Properties
Accessible surface: 512.284	Positive charged surface: 334.825	Negative charged surface: 171.616	Volume: 257
Hydrophobic surface: 346.292	Hydrophilic surface: 165.992

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs01746428
IBS-ZINC00526065