MMsINC Database Search


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MMsINC code: MMs01767087

Type: Neutral
Formula: C₁₆H₁₉N₅O

SMILES:

O=C(NNc1nc(nc(C)c1CC=C)Cc1ccccc1)N

InChI:

InChI=1/C16H19N5O/c1-3-7-13-11(2)18-14(10-12-8-5-4-6-9-12)19-15(13)20-21-16(17)22/h3-6,8-9H,1,7,10H2,2H3,(H3,17,21,22)(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1809 kcal/mol

Physical Properties
Molecular Weight: 297.362 g/mol	logS: -3.55189	SlogP: 2.09946	Reactive groups: 0

Topological Properties
Globularity: 0.160455	Sterimol/B1: 1.969	Sterimol/B2: 3.26793	Sterimol/B3: 5.24447
Sterimol/B4: 9.88441	Sterimol/L: 12.9801

Surface and Volume Properties
Accessible surface: 556.073	Positive charged surface: 343.72	Negative charged surface: 212.353	Volume: 294.125
Hydrophobic surface: 363.418	Hydrophilic surface: 192.655

Pharmacophoric Properties
Hydrogen bond donors: 3	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.