MMsINC Database Search


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MMsINC code: MMs01017069

Type: Neutral
Formula: C₁₆H₁₉N₅O

SMILES:

O=C(NCc1ncccc1)C1CCN(CC1)c1ncccn1

InChI:

InChI=1/C16H19N5O/c22-15(20-12-14-4-1-2-7-17-14)13-5-10-21(11-6-13)16-18-8-3-9-19-16/h1-4,7-9,13H,5-6,10-12H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9748 kcal/mol

Physical Properties
Molecular Weight: 297.362 g/mol	logS: -1.961	SlogP: 1.6708	Reactive groups: 0

Topological Properties
Globularity: 0.0420449	Sterimol/B1: 2.37602	Sterimol/B2: 3.8855	Sterimol/B3: 4.54305
Sterimol/B4: 4.9011	Sterimol/L: 17.9204

Surface and Volume Properties
Accessible surface: 563.949	Positive charged surface: 432.925	Negative charged surface: 131.024	Volume: 291
Hydrophobic surface: 475.62	Hydrophilic surface: 88.329

Pharmacophoric Properties
Hydrogen bond donors: 1	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.