MMsINC Database Search


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

MMsINC code: MMs00549637

Type: Neutral
Formula: C₁₆H₁₃N₇

SMILES:

[nH]1c2c(c3nnc(nc13)N\N=C\c1ncccc1)cccc2C

InChI:

InChI=1/C16H13N7/c1-10-5-4-7-12-13(10)19-15-14(12)21-23-16(20-15)22-18-9-11-6-2-3-8-17-11/h2-9H,1H3,(H2,19,20,22,23)/b18-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.678 kcal/mol

Physical Properties
Molecular Weight: 303.329 g/mol	logS: -4.42946	SlogP: 2.65552	Reactive groups: 0

Topological Properties
Globularity: 0.00166982	Sterimol/B1: 2.11158	Sterimol/B2: 2.26352	Sterimol/B3: 2.51234
Sterimol/B4: 6.11175	Sterimol/L: 18.7459

Surface and Volume Properties
Accessible surface: 561.777	Positive charged surface: 342.61	Negative charged surface: 213.355	Volume: 284.5
Hydrophobic surface: 401.448	Hydrophilic surface: 160.329

Pharmacophoric Properties
Hydrogen bond donors: 3	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.