MMsINC Database Search


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MMsINC code: MMs02126885

Type: Neutral
Formula: C₁₂H₉N₅

SMILES:

[nH]1nc(nc1-c1ccncc1)-c1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.494 kcal/mol

Physical Properties
Molecular Weight: 223.239 g/mol	logS: -2.83842	SlogP: 1.9287	Reactive groups: 0

Topological Properties
Globularity: 3.75366e-07	Sterimol/B1: 2.09932	Sterimol/B2: 2.09973	Sterimol/B3: 3.47601
Sterimol/B4: 4.69443	Sterimol/L: 14.6735

Surface and Volume Properties
Accessible surface: 429.313	Positive charged surface: 304.221	Negative charged surface: 125.092	Volume: 211.875
Hydrophobic surface: 337.947	Hydrophilic surface: 91.366

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.