MMsINC Database Search


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MMsINC code: MMs02007864

Type: Neutral
Formula: C₁₆H₁₉N₅O

SMILES:

O(CC)c1ccc(N(CCC)c2ncnc3[nH]cnc23)cc1

InChI:

InChI=1/C16H19N5O/c1-3-9-21(12-5-7-13(8-6-12)22-4-2)16-14-15(18-10-17-14)19-11-20-16/h5-8,10-11H,3-4,9H2,1-2H3,(H,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6176 kcal/mol

Physical Properties
Molecular Weight: 297.362 g/mol	logS: -4.44104	SlogP: 3.2997	Reactive groups: 0

Topological Properties
Globularity: 0.104808	Sterimol/B1: 2.25612	Sterimol/B2: 4.26062	Sterimol/B3: 4.95696
Sterimol/B4: 8.97367	Sterimol/L: 15.1193

Surface and Volume Properties
Accessible surface: 555.52	Positive charged surface: 414.698	Negative charged surface: 140.822	Volume: 294.125
Hydrophobic surface: 402.839	Hydrophilic surface: 152.681

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.