MMsINC Database Search


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MMsINC code: MMs00757772

Type: Neutral
Formula: C₁₂H₁₀N₆O

SMILES:

O=C1NC(=NN=C1)N\N=C\c1c2c([nH]c1)cccc2

InChI:

InChI=1/C12H10N6O/c19-11-7-15-18-12(16-11)17-14-6-8-5-13-10-4-2-1-3-9(8)10/h1-7,13H,(H2,16,17,18,19)/b14-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9445 kcal/mol

Physical Properties
Molecular Weight: 254.253 g/mol	logS: -2.77153	SlogP: 0.563	Reactive groups: 0

Topological Properties
Globularity: 1.27499e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09897	Sterimol/B3: 2.46592
Sterimol/B4: 7.15784	Sterimol/L: 15.1426

Surface and Volume Properties
Accessible surface: 468.661	Positive charged surface: 269.601	Negative charged surface: 193.217	Volume: 228.125
Hydrophobic surface: 221.374	Hydrophilic surface: 247.287

Pharmacophoric Properties
Hydrogen bond donors: 3	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.