MMsINC Database Search


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MMsINC code: MMs02109987

Type: Neutral
Formula: C₁₁H₁₀N₆

SMILES:

n1c-2nncc-2c(n(Nc2ccccc2)c1)N

InChI:

InChI=1/C11H10N6/c12-10-9-6-14-15-11(9)13-7-17(10)16-8-4-2-1-3-5-8/h1-7,16H,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1062 kcal/mol

Physical Properties
Molecular Weight: 226.243 g/mol	logS: -2.78226	SlogP: 1.2353	Reactive groups: 0

Topological Properties
Globularity: 0.119539	Sterimol/B1: 2.29392	Sterimol/B2: 3.00199	Sterimol/B3: 4.40856
Sterimol/B4: 4.5358	Sterimol/L: 13.2273

Surface and Volume Properties
Accessible surface: 423.139	Positive charged surface: 273.314	Negative charged surface: 144.028	Volume: 206.25
Hydrophobic surface: 313.516	Hydrophilic surface: 109.623

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.