MMsINC Database Search


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MMsINC code: MMs02138550

Type: Neutral
Formula: C₁₂H₉N₅

SMILES:

[nH]1nc(nc1-c1ncccc1)-c1ccncc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.645 kcal/mol

Physical Properties
Molecular Weight: 223.239 g/mol	logS: -2.80722	SlogP: 1.9287	Reactive groups: 0

Topological Properties
Globularity: 3.41864e-07	Sterimol/B1: 2.09745	Sterimol/B2: 2.10254	Sterimol/B3: 2.77138
Sterimol/B4: 5.5793	Sterimol/L: 14.8227

Surface and Volume Properties
Accessible surface: 436.257	Positive charged surface: 299.592	Negative charged surface: 136.665	Volume: 211.5
Hydrophobic surface: 338.328	Hydrophilic surface: 97.929

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.