MMsINC Database Search


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MMsINC code: MMs02283523

Type: Neutral
Formula: C₁₁H₁₀N₆

SMILES:

n1c(N)c2ncn(c2nc1N)-c1ccccc1

InChI:

InChI=1/C11H10N6/c12-9-8-10(16-11(13)15-9)17(6-14-8)7-4-2-1-3-5-7/h1-6H,(H4,12,13,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.7629 kcal/mol

Physical Properties
Molecular Weight: 226.243 g/mol	logS: -3.54457	SlogP: 0.9799	Reactive groups: 0

Topological Properties
Globularity: 0.0500648	Sterimol/B1: 2.87679	Sterimol/B2: 2.99127	Sterimol/B3: 4.31536
Sterimol/B4: 5.04035	Sterimol/L: 13.2292

Surface and Volume Properties
Accessible surface: 433.13	Positive charged surface: 291.011	Negative charged surface: 142.119	Volume: 209
Hydrophobic surface: 232.624	Hydrophilic surface: 200.506

Pharmacophoric Properties
Hydrogen bond donors: 2	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.