MMsINC Database Search


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MMsINC code: MMs02612084

Type: Neutral
Formula: C₁₂H₉N₅

SMILES:

[nH]1nc(c(c1)-c1nccnc1)-c1ccncc1

InChI:

InChI=1/C12H9N5/c1-3-13-4-2-9(1)12-10(7-16-17-12)11-8-14-5-6-15-11/h1-8H,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4438 kcal/mol

Physical Properties
Molecular Weight: 223.239 g/mol	logS: -0.83686	SlogP: 1.9287	Reactive groups: 0

Topological Properties
Globularity: 0.0708048	Sterimol/B1: 2.097	Sterimol/B2: 3.59932	Sterimol/B3: 4.03901
Sterimol/B4: 6.44502	Sterimol/L: 11.4988

Surface and Volume Properties
Accessible surface: 409.274	Positive charged surface: 301.796	Negative charged surface: 107.478	Volume: 209.5
Hydrophobic surface: 282.543	Hydrophilic surface: 126.731

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.