MMsINC Database Search


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MMsINC code: MMs02368392

Type: Neutral
Formula: C₁₁H₁₀N₆

SMILES:

[nH]1c2nc(nc(N)c2nc1-c1ccccc1)N

InChI:

InChI=1/C11H10N6/c12-8-7-10(17-11(13)15-8)16-9(14-7)6-4-2-1-3-5-6/h1-5H,(H5,12,13,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.1673 kcal/mol

Physical Properties
Molecular Weight: 226.243 g/mol	logS: -4.51236	SlogP: 1.1843	Reactive groups: 0

Topological Properties
Globularity: 1.38007e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09931	Sterimol/B3: 3.71197
Sterimol/B4: 4.62414	Sterimol/L: 14.548

Surface and Volume Properties
Accessible surface: 434.516	Positive charged surface: 289.068	Negative charged surface: 145.448	Volume: 207.25
Hydrophobic surface: 217.212	Hydrophilic surface: 217.304

Pharmacophoric Properties
Hydrogen bond donors: 5	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.