MMsINC Database Search


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MMsINC code: MMs00180738

Type: Neutral
Formula: C₁₆H₁₈N₄O₂

SMILES:

O1CCN(CC1)c1c2c(nc3c1n(nc3)C)c(OC)ccc2

InChI:

InChI=1/C16H18N4O2/c1-19-16-12(10-17-19)18-14-11(4-3-5-13(14)21-2)15(16)20-6-8-22-9-7-20/h3-5,10H,6-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=184.715 kcal/mol

Physical Properties
Molecular Weight: 298.346 g/mol	logS: -2.38822	SlogP: 2.3259	Reactive groups: 0

Topological Properties
Globularity: 0.0908971	Sterimol/B1: 3.57748	Sterimol/B2: 3.57839	Sterimol/B3: 3.76509
Sterimol/B4: 7.22453	Sterimol/L: 13.3083

Surface and Volume Properties
Accessible surface: 508.1	Positive charged surface: 410.067	Negative charged surface: 94.4257	Volume: 282.125
Hydrophobic surface: 430.489	Hydrophilic surface: 77.611

Pharmacophoric Properties
Hydrogen bond donors: 0	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.