MMsINC Database Search


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MMsINC code: MMs03395072

Type: Neutral
Formula: C₂₀H₁₃N₇

SMILES:

[nH]1c(c(nc1N=C1N=C2C(=N1)C=CC=C2)-c1ncccc1)-c1ncccc1

InChI:

InChI=1/C20H13N7/c1-2-8-14-13(7-1)23-19(24-14)27-20-25-17(15-9-3-5-11-21-15)18(26-20)16-10-4-6-12-22-16/h1-12H,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1592 kcal/mol

Physical Properties
Molecular Weight: 351.373 g/mol	logS: -5.53164	SlogP: 3.5428	Reactive groups: 0

Topological Properties
Globularity: 0.00841375	Sterimol/B1: 2.61321	Sterimol/B2: 2.81969	Sterimol/B3: 5.39968
Sterimol/B4: 5.88045	Sterimol/L: 17.993

Surface and Volume Properties
Accessible surface: 596.263	Positive charged surface: 356.065	Negative charged surface: 240.198	Volume: 324.5
Hydrophobic surface: 459.934	Hydrophilic surface: 136.329

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	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

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Ions/Tautomers related molecules: no related molecules available.