MMsINC Database Search


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MMsINC code: MMs03310525

Type: Neutral
Formula: C₁₂H₁₀N₆

SMILES:

n1ccccc1C1NNC2(N=N1)c1c2nccc1

InChI:

InChI=1/C12H10N6/c1-2-6-13-9(5-1)11-15-17-12(18-16-11)8-4-3-7-14-10(8)12/h1-7,11,15,17H/t11-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=168.721 kcal/mol

Physical Properties
Molecular Weight: 238.254 g/mol	logS: -0.44591	SlogP: 1.6569	Reactive groups: 1

Topological Properties
Globularity: 0.0765337	Sterimol/B1: 2.49389	Sterimol/B2: 3.32343	Sterimol/B3: 4.15504
Sterimol/B4: 4.83833	Sterimol/L: 15.2499

Surface and Volume Properties
Accessible surface: 454.608	Positive charged surface: 283.973	Negative charged surface: 170.634	Volume: 220.25
Hydrophobic surface: 330.802	Hydrophilic surface: 123.806

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.