MMsINC Database Search


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

MMsINC code: MMs00593558

Type: Tautomer
Formula: C₁₄H₁₈N₈

SMILES:

[nH]1c2c(nc1Nc1nc(nc(n1)N(C)C)N(C)C)cccc2

InChI:

InChI=1/C14H18N8/c1-21(2)13-18-12(19-14(20-13)22(3)4)17-11-15-9-7-5-6-8-10(9)16-11/h5-8H,1-4H3,(H2,15,16,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-39.1851 kcal/mol

Physical Properties
Molecular Weight: 298.354 g/mol	logS: -4.752	SlogP: 1.6235	Reactive groups: 0

Topological Properties
Globularity: 0.0129246	Sterimol/B1: 2.38827	Sterimol/B2: 2.83126	Sterimol/B3: 2.93728
Sterimol/B4: 7.54861	Sterimol/L: 16.4031

Surface and Volume Properties
Accessible surface: 538.298	Positive charged surface: 431.703	Negative charged surface: 106.595	Volume: 284.75
Hydrophobic surface: 428.558	Hydrophilic surface: 109.74

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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:

Parent related molecule:

MMs00593557
CHEMBRIDGE-ZINC00182153