MMsINC Database Search


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MMsINC code: MMs01955107

Type: Neutral
Formula: C₁₆H₁₉N₅O

SMILES:

OCCN1CCN(CC1)c1ncnc2c1[nH]c1c2cccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.326 kcal/mol

Physical Properties
Molecular Weight: 297.362 g/mol	logS: -2.47598	SlogP: 1.2254	Reactive groups: 0

Topological Properties
Globularity: 0.0481515	Sterimol/B1: 3.56277	Sterimol/B2: 3.60962	Sterimol/B3: 3.66597
Sterimol/B4: 6.72008	Sterimol/L: 16.0781

Surface and Volume Properties
Accessible surface: 540.03	Positive charged surface: 402.799	Negative charged surface: 131.387	Volume: 284.875
Hydrophobic surface: 400.698	Hydrophilic surface: 139.332

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

MMs01955108
IBS-ZINC05529729