MMsINC Database Search


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MMsINC code: MMs01907396

Type: Neutral
Formula: C₁₁H₉N₇

SMILES:

n1ccccc1\C=N\NC1=Nn2c(nnc2)C=C1

InChI:

InChI=1/C11H9N7/c1-2-6-12-9(3-1)7-13-15-10-4-5-11-16-14-8-18(11)17-10/h1-8H,(H,15,17)/b13-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9632 kcal/mol

Physical Properties
Molecular Weight: 239.242 g/mol	logS: -1.61861	SlogP: 0.4852	Reactive groups: 0

Topological Properties
Globularity: 1.03285e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09853	Sterimol/B3: 4.03545
Sterimol/B4: 4.90436	Sterimol/L: 14.9754

Surface and Volume Properties
Accessible surface: 465.596	Positive charged surface: 287.788	Negative charged surface: 177.808	Volume: 219.75
Hydrophobic surface: 327.247	Hydrophilic surface: 138.349

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.