MMsINC Database Search


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

MMsINC code: MMs02610635

Type: Neutral
Formula: C₂₀H₁₇N₇

SMILES:

n1c(cc(nc1-c1cccnc1)NCc1ncc(cn1)C)-c1cccnc1

InChI:

InChI=1/C20H17N7/c1-14-9-23-19(24-10-14)13-25-18-8-17(15-4-2-6-21-11-15)26-20(27-18)16-5-3-7-22-12-16/h2-12H,13H2,1H3,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0171 kcal/mol

Physical Properties
Molecular Weight: 355.405 g/mol	logS: -3.62307	SlogP: 3.57752	Reactive groups: 0

Topological Properties
Globularity: 0.0221189	Sterimol/B1: 3.62148	Sterimol/B2: 3.62287	Sterimol/B3: 6.92762
Sterimol/B4: 7.64455	Sterimol/L: 17.1368

Surface and Volume Properties
Accessible surface: 643.86	Positive charged surface: 456.291	Negative charged surface: 176.19	Volume: 343.25
Hydrophobic surface: 519.255	Hydrophilic surface: 124.605

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.