MMsINC Database Search


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MMsINC code: MMs00355964

Type: Neutral
Formula: C₁₁H₁₀N₆

SMILES:

[nH]1c2c(c3nnc(nc13)N\N=C\C)cccc2

InChI:

InChI=1/C11H10N6/c1-2-12-16-11-14-10-9(15-17-11)7-5-3-4-6-8(7)13-10/h2-6H,1H3,(H2,13,14,16,17)/b12-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3936 kcal/mol

Physical Properties
Molecular Weight: 226.243 g/mol	logS: -3.61367	SlogP: 1.9237	Reactive groups: 0

Topological Properties
Globularity: 0.00346615	Sterimol/B1: 2.3738	Sterimol/B2: 2.37609	Sterimol/B3: 3.31086
Sterimol/B4: 4.73223	Sterimol/L: 16.3907

Surface and Volume Properties
Accessible surface: 451.732	Positive charged surface: 274.384	Negative charged surface: 171.976	Volume: 209.375
Hydrophobic surface: 298.702	Hydrophilic surface: 153.03

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