MMsINC Database Search


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MMsINC code: MMs02617900

Type: Neutral
Formula: C₁₆H₁₃N₅

SMILES:

[nH]1c2c(ncnc2NCc2cccnc2)c2c1cccc2

InChI:

InChI=1/C16H13N5/c1-2-6-13-12(5-1)14-15(21-13)16(20-10-19-14)18-9-11-4-3-7-17-8-11/h1-8,10,21H,9H2,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.5581 kcal/mol

Physical Properties
Molecular Weight: 275.315 g/mol	logS: -3.0106	SlogP: 3.3846	Reactive groups: 0

Topological Properties
Globularity: 0.0393411	Sterimol/B1: 3.46006	Sterimol/B2: 3.77453	Sterimol/B3: 3.87983
Sterimol/B4: 6.4558	Sterimol/L: 16.2406

Surface and Volume Properties
Accessible surface: 517.888	Positive charged surface: 343.819	Negative charged surface: 168.226	Volume: 261.75
Hydrophobic surface: 398.495	Hydrophilic surface: 119.393

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.