MMsINC Database Search


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

MMsINC code: MMs01752985

Type: Neutral
Formula: C₁₇H₁₃N₅

SMILES:

[nH]1ncc2c1ncnc2Nc1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C17H13N5/c1-2-4-12(5-3-1)13-6-8-14(9-7-13)21-16-15-10-20-22-17(15)19-11-18-16/h1-11H,(H2,18,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0282 kcal/mol

Physical Properties
Molecular Weight: 287.326 g/mol	logS: -5.69292	SlogP: 3.7635	Reactive groups: 0

Topological Properties
Globularity: 0.0140961	Sterimol/B1: 2.65562	Sterimol/B2: 2.89075	Sterimol/B3: 4.03006
Sterimol/B4: 4.7547	Sterimol/L: 17.3637

Surface and Volume Properties
Accessible surface: 517.138	Positive charged surface: 306.023	Negative charged surface: 195.484	Volume: 273.25
Hydrophobic surface: 383.731	Hydrophilic surface: 133.407

Pharmacophoric Properties
Hydrogen bond donors: 4	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: no related molecules available.