MMsINC Database Search


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MMsINC code: MMs01956928

Type: Neutral
Formula: C₁₈H₁₂N₈

SMILES:

[nH]1c2c(c3nnc(nc13)N\N=C\c1c3nccnc3ccc1)cccc2

InChI:

InChI=1/C18H12N8/c1-2-6-13-12(5-1)16-17(22-13)23-18(26-24-16)25-21-10-11-4-3-7-14-15(11)20-9-8-19-14/h1-10H,(H2,22,23,25,26)/b21-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.767 kcal/mol

Physical Properties
Molecular Weight: 340.35 g/mol	logS: -4.67341	SlogP: 2.8953	Reactive groups: 0

Topological Properties
Globularity: 1.00724e-06	Sterimol/B1: 2.09801	Sterimol/B2: 2.1114	Sterimol/B3: 3.9447
Sterimol/B4: 6.1105	Sterimol/L: 18.6859

Surface and Volume Properties
Accessible surface: 585.93	Positive charged surface: 373.391	Negative charged surface: 206.695	Volume: 309.375
Hydrophobic surface: 413.364	Hydrophilic surface: 172.566

Pharmacophoric Properties
Hydrogen bond donors: 3	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.