MMsINC Database Search


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MMsINC code: MMs03317641

Type: Neutral
Formula: C₁₇H₁₆N₆

SMILES:

n1c2c(cccc2)c(cc1)\C=N\N\C(=N/Cc1ccncc1)\N

InChI:

InChI=1/C17H16N6/c18-17(21-11-13-5-8-19-9-6-13)23-22-12-14-7-10-20-16-4-2-1-3-15(14)16/h1-10,12H,11H2,(H3,18,21,23)/b22-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0707 kcal/mol

Physical Properties
Molecular Weight: 304.357 g/mol	logS: -2.91053	SlogP: 2.3346	Reactive groups: 0

Topological Properties
Globularity: 0.055951	Sterimol/B1: 3.27413	Sterimol/B2: 3.38927	Sterimol/B3: 4.30581
Sterimol/B4: 7.45107	Sterimol/L: 15.1454

Surface and Volume Properties
Accessible surface: 547.68	Positive charged surface: 385.516	Negative charged surface: 156.875	Volume: 298.25
Hydrophobic surface: 399.178	Hydrophilic surface: 148.502

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.