MMsINC Database Search


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

MMsINC code: MMs00836364

Type: Neutral
Formula: C₁₅H₁₄N₆

SMILES:

n1c2n(c3c(c2nnc1-n1nc(cc1C)C)cccc3)C

InChI:

InChI=1/C15H14N6/c1-9-8-10(2)21(19-9)15-16-14-13(17-18-15)11-6-4-5-7-12(11)20(14)3/h4-8H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.735 kcal/mol

Physical Properties
Molecular Weight: 278.319 g/mol	logS: -4.42688	SlogP: 2.67824	Reactive groups: 0

Topological Properties
Globularity: 0.00888507	Sterimol/B1: 2.51217	Sterimol/B2: 2.51375	Sterimol/B3: 2.8041
Sterimol/B4: 6.53895	Sterimol/L: 15.9939

Surface and Volume Properties
Accessible surface: 519.313	Positive charged surface: 321.735	Negative charged surface: 191.95	Volume: 264.875
Hydrophobic surface: 442.88	Hydrophilic surface: 76.433

Pharmacophoric Properties
Hydrogen bond donors: 0	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.