MMsINC Database Search


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MMsINC code: MMs00553212

Type: Neutral
Formula: C₁₇H₁₅N₇

SMILES:

[nH]1c2c(c3nnc(nc13)N\N=C/c1nc(ccc1)C)cccc2C

InChI:

InChI=1/C17H15N7/c1-10-5-3-8-13-14(10)20-16-15(13)22-24-17(21-16)23-18-9-12-7-4-6-11(2)19-12/h3-9H,1-2H3,(H2,20,21,23,24)/b18-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.146 kcal/mol

Physical Properties
Molecular Weight: 317.356 g/mol	logS: -4.74285	SlogP: 2.96394	Reactive groups: 0

Topological Properties
Globularity: 0.00740683	Sterimol/B1: 2.50812	Sterimol/B2: 2.5484	Sterimol/B3: 3.2381
Sterimol/B4: 7.05575	Sterimol/L: 17.781

Surface and Volume Properties
Accessible surface: 566.437	Positive charged surface: 339.709	Negative charged surface: 221.579	Volume: 298.5
Hydrophobic surface: 424.705	Hydrophilic surface: 141.732

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

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Ions/Tautomers related molecules: no related molecules available.