MMsINC Database Search


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MMsINC code: MMs02329325

Type: Neutral
Formula: C₁₃H₉N₇

SMILES:

n1c(nc2nc(N)c(nc2c1N)C#N)-c1ccccc1

InChI:

InChI=1/C13H9N7/c14-6-8-10(15)18-13-9(17-8)11(16)19-12(20-13)7-4-2-1-3-5-7/h1-5H,(H4,15,16,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.238 kcal/mol

Physical Properties
Molecular Weight: 263.264 g/mol	logS: -4.07779	SlogP: 1.12288	Reactive groups: 0

Topological Properties
Globularity: 1.29834e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.0983	Sterimol/B3: 3.76562
Sterimol/B4: 5.93329	Sterimol/L: 15.95

Surface and Volume Properties
Accessible surface: 473.48	Positive charged surface: 277.788	Negative charged surface: 190.157	Volume: 239.375
Hydrophobic surface: 190.664	Hydrophilic surface: 282.816

Pharmacophoric Properties
Hydrogen bond donors: 2	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.