MMsINC Database Search


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

MMsINC code: MMs01938807

Type: Neutral
Formula: C₂₀H₁₉N₅

SMILES:

n12ncc(c1N=C(C=C2NCc1ncccc1)C)-c1ccc(cc1)C

InChI:

InChI=1/C20H19N5/c1-14-6-8-16(9-7-14)18-13-23-25-19(11-15(2)24-20(18)25)22-12-17-5-3-4-10-21-17/h3-11,13,22H,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.996 kcal/mol

Physical Properties
Molecular Weight: 329.407 g/mol	logS: -4.59528	SlogP: 4.21412	Reactive groups: 0

Topological Properties
Globularity: 0.0368084	Sterimol/B1: 3.51947	Sterimol/B2: 3.87941	Sterimol/B3: 4.03359
Sterimol/B4: 6.31512	Sterimol/L: 19.3303

Surface and Volume Properties
Accessible surface: 624.396	Positive charged surface: 405.692	Negative charged surface: 218.704	Volume: 329
Hydrophobic surface: 566.927	Hydrophilic surface: 57.469

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.