MMsINC Database Search


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MMsINC code: MMs01891831

Type: Neutral
Formula: C₂₁H₁₇N₇

SMILES:

[nH]1c2c(cccc2)c(\C=N\Nc2ncnc3n(ncc23)-c2ccccc2)c1C

InChI:

InChI=1/C21H17N7/c1-14-17(16-9-5-6-10-19(16)26-14)11-24-27-20-18-12-25-28(21(18)23-13-22-20)15-7-3-2-4-8-15/h2-13,26H,1H3,(H,22,23,27)/b24-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.251 kcal/mol

Physical Properties
Molecular Weight: 367.416 g/mol	logS: -5.58941	SlogP: 4.05122	Reactive groups: 0

Topological Properties
Globularity: 0.00641458	Sterimol/B1: 2.33694	Sterimol/B2: 2.44942	Sterimol/B3: 2.96846
Sterimol/B4: 6.96092	Sterimol/L: 21.4711

Surface and Volume Properties
Accessible surface: 647.313	Positive charged surface: 400.561	Negative charged surface: 235.924	Volume: 350
Hydrophobic surface: 516.518	Hydrophilic surface: 130.795

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules: no related molecules available.