MMsINC Database Search


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MMsINC code: MMs01905831

Type: Neutral
Formula: C₁₅H₁₁N₇

SMILES:

n1ccccc1\C=N\NC1=Nn2c(nnc2)-c2c1cccc2

InChI:

InChI=1/C15H11N7/c1-2-7-13-12(6-1)14(21-22-10-18-20-15(13)22)19-17-9-11-5-3-4-8-16-11/h1-10H,(H,19,21)/b17-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0171 kcal/mol

Physical Properties
Molecular Weight: 289.302 g/mol	logS: -3.96663	SlogP: 1.4871	Reactive groups: 0

Topological Properties
Globularity: 9.29842e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09955	Sterimol/B3: 2.55457
Sterimol/B4: 8.18506	Sterimol/L: 16.1458

Surface and Volume Properties
Accessible surface: 523.839	Positive charged surface: 317.009	Negative charged surface: 206.83	Volume: 268.75
Hydrophobic surface: 399.983	Hydrophilic surface: 123.856

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.