MMsINC Database Search


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MMsINC code: MMs00609889

Type: Neutral
Formula: C₁₈H₁₅N₇

SMILES:

n1c(nc(nc1Nc1ccccc1)-n1nccc1)Nc1ccccc1

InChI:

InChI=1/C18H15N7/c1-3-8-14(9-4-1)20-16-22-17(21-15-10-5-2-6-11-15)24-18(23-16)25-13-7-12-19-25/h1-13H,(H2,20,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3736 kcal/mol

Physical Properties
Molecular Weight: 329.367 g/mol	logS: -5.64997	SlogP: 3.5445	Reactive groups: 0

Topological Properties
Globularity: 0.0312311	Sterimol/B1: 2.86535	Sterimol/B2: 2.89701	Sterimol/B3: 4.88182
Sterimol/B4: 8.39569	Sterimol/L: 15.2397

Surface and Volume Properties
Accessible surface: 587.879	Positive charged surface: 365.685	Negative charged surface: 222.194	Volume: 311.5
Hydrophobic surface: 472.982	Hydrophilic surface: 114.897

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.