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MMsINC code: MMs02312644

Type: Tautomer
Formula: C₁₂H₁₂N₆

SMILES:

n1ccccc1NC(=N)C(Nc1ncccc1)=N

InChI:

InChI=1/C12H12N6/c13-11(17-9-5-1-3-7-15-9)12(14)18-10-6-2-4-8-16-10/h1-8H,(H2,13,15,17)(H2,14,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9501 kcal/mol

Physical Properties
Molecular Weight: 240.27 g/mol	logS: -2.09116	SlogP: 1.95514	Reactive groups: 0

Topological Properties
Globularity: 0.00156828	Sterimol/B1: 2.26703	Sterimol/B2: 2.30814	Sterimol/B3: 3.6796
Sterimol/B4: 4.08339	Sterimol/L: 16.3056

Surface and Volume Properties
Accessible surface: 464.504	Positive charged surface: 299.337	Negative charged surface: 165.166	Volume: 228.375
Hydrophobic surface: 328.131	Hydrophilic surface: 136.373

Pharmacophoric Properties
Hydrogen bond donors: 4	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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Parent related molecule:

MMs02312643
NCID-ZINC01677666