MMsINC Database Search


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MMsINC code: MMs03453778

Type: Neutral
Formula: C₁₇H₁₆N₆

SMILES:

[nH]1c(N)c2-c(nc1N)ncc2CNc1c2c(ccc1)cccc2

InChI:

InChI=1/C17H16N6/c18-15-14-11(9-21-16(14)23-17(19)22-15)8-20-13-7-3-5-10-4-1-2-6-12(10)13/h1-7,9,20H,8H2,(H5,18,19,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8396 kcal/mol

Physical Properties
Molecular Weight: 304.357 g/mol	logS: -5.6117	SlogP: 3.1056	Reactive groups: 0

Topological Properties
Globularity: 0.116029	Sterimol/B1: 2.64051	Sterimol/B2: 4.29892	Sterimol/B3: 4.37301
Sterimol/B4: 6.94101	Sterimol/L: 15.7523

Surface and Volume Properties
Accessible surface: 541.846	Positive charged surface: 338.379	Negative charged surface: 187.553	Volume: 285.5
Hydrophobic surface: 333.882	Hydrophilic surface: 207.964

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 3	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.