MMsINC Database Search


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MMsINC code: MMs00572365

Type: Neutral
Formula: C₁₃H₁₀N₆

SMILES:

n12nnnc1-c1c(NC2c2ccncc2)cccc1

InChI:

InChI=1/C13H10N6/c1-2-4-11-10(3-1)13-16-17-18-19(13)12(15-11)9-5-7-14-8-6-9/h1-8,12,15H/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4891 kcal/mol

Physical Properties
Molecular Weight: 250.265 g/mol	logS: -2.25092	SlogP: 1.803	Reactive groups: 0

Topological Properties
Globularity: 0.202899	Sterimol/B1: 2.77044	Sterimol/B2: 3.64117	Sterimol/B3: 4.52472
Sterimol/B4: 6.03313	Sterimol/L: 12.4612

Surface and Volume Properties
Accessible surface: 433.744	Positive charged surface: 246.682	Negative charged surface: 152.68	Volume: 226
Hydrophobic surface: 347.488	Hydrophilic surface: 86.256

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.