MMsINC Database Search


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MMsINC code: MMs01745413

Type: Neutral
Formula: C₁₆H₁₃N₅

SMILES:

[nH]1c2c(ncnc2NCc2ncccc2)c2c1cccc2

InChI:

InChI=1/C16H13N5/c1-2-7-13-12(6-1)14-15(21-13)16(20-10-19-14)18-9-11-5-3-4-8-17-11/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)=43.4716 kcal/mol

Physical Properties
Molecular Weight: 275.315 g/mol	logS: -3.16352	SlogP: 3.3846	Reactive groups: 0

Topological Properties
Globularity: 0.0386665	Sterimol/B1: 3.42987	Sterimol/B2: 3.80072	Sterimol/B3: 3.8464
Sterimol/B4: 6.52228	Sterimol/L: 16.2631

Surface and Volume Properties
Accessible surface: 522.621	Positive charged surface: 335.641	Negative charged surface: 181.137	Volume: 264.875
Hydrophobic surface: 405.651	Hydrophilic surface: 116.97

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.