MMsINC Database Search


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MMsINC code: MMs02101352

Type: Neutral
Formula: C₁₂H₁₀N₆

SMILES:

n1ccccc1C=1NNC(=NN=1)c1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.349 kcal/mol

Physical Properties
Molecular Weight: 238.254 g/mol	logS: -1.82326	SlogP: 0.6928	Reactive groups: 0

Topological Properties
Globularity: 0.00278983	Sterimol/B1: 2.097	Sterimol/B2: 2.35107	Sterimol/B3: 2.41646
Sterimol/B4: 4.80421	Sterimol/L: 16.222

Surface and Volume Properties
Accessible surface: 456.956	Positive charged surface: 294.769	Negative charged surface: 162.187	Volume: 224.25
Hydrophobic surface: 325.182	Hydrophilic surface: 131.774

Pharmacophoric Properties
Hydrogen bond donors: 2	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.